956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	2:2:3:	3:2:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:N-2:	N(C[5a]N[5a]S[5a])(NN)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN)	N(NC[5a]H)(NC[5a])	N(C[5a]N[5a]S[5a])(NN)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN){1|C<4>}	N(NC[5a]H)(NC[5a])	109.7450	0.000	1	109.7450	0.000	1	109.7450	0.000	1	109.7450	0.000	1	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	2:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	C-3:N-3:	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	N(CC[6a]C)(NC[5a]H)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	N(CC[6a]C)(NC[5a]H)	116.1120	0.000	1	116.1120	0.000	1	116.5934	2.292	19	116.7015	3.876	27	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	2:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	C-3:N-3:	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	N(CC[6a]H)(NC[5a]H)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	N(CC[6a]H)(NC[5a]H)	119.6020	0.000	1	119.6020	0.000	1	116.5934	2.292	19	116.7015	3.876	27	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	2:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	C-3:N-3:	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	N(CC[6a]2)(NC[5a]H)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	N(CC[6a]2)(NC[5a]H)	116.3250	0.000	1	116.3250	0.000	1	116.5934	2.292	19	116.7015	3.876	27	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	2:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	C-3:N-3:	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	N(CC[6a]C)(NC[5a]H)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	N(CC[6a]C)(NC[5a]H)	115.6150	0.307	2	116.1413	0.878	3	116.5934	2.292	19	116.7015	3.876	27	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	2:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	C-3:N-3:	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	N(CC[6a]C)(NC[5a]H)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<4>,1|H<1>}	N(CC[6a]C)(NC[5a]H)	117.1940	0.000	1	116.1413	0.878	3	116.5934	2.292	19	116.7015	3.876	27	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	2:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	C-3:N-3:	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	N(CC[6a]H)(NC[5a]H)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	N(CC[6a]H)(NC[5a]H)	116.5215	1.715	10	116.4086	2.491	12	116.5934	2.292	19	116.7015	3.876	27	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	2:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	C-3:N-3:	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	N(CC[6a]H)(NC[5a]H)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<4>,1|H<1>}	N(CC[6a]H)(NC[5a]H)	115.8440	0.385	2	116.4086	2.491	12	116.5934	2.292	19	116.7015	3.876	27	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	2:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	C-3:N-3:	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN)	N(CC[6a]H)(NC[5a]H)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN){1|S<2>}	N(CC[6a]H)(NC[5a]H)	117.9090	0.000	1	117.9090	0.000	1	116.5934	2.292	19	116.7015	3.876	27	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	2:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	C[5]-3:N-3:	N(C[5a]N[5a]S[5a])(NC[5])(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	N(C[5]C[5,6a]2)(NC[5a]H)	N(C[5a]N[5a]S[5a])(NC[5])(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	N(C[5]C[5,6a]2)(NC[5a]H)	119.1700	0.000	1	119.1700	0.000	1	119.3545	1.265	4	116.7015	3.876	27	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	2:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	C[5]-3:N-3:	N(C[5a]N[5a]S[5a])(NC[5])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	N(C[5]C[5,6a]C[5])(NC[5a]H)	N(C[5a]N[5a]S[5a])(NC[5])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	N(C[5]C[5,6a]C[5])(NC[5a]H)	117.8430	0.000	1	117.8430	0.000	1	119.3545	1.265	4	116.7015	3.876	27	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	2:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	C[5]-3:N-3:	N(C[5a]N[5a]S[5a])(NC[5])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	N(C[5]C[5]2)(NC[5a]H)	N(C[5a]N[5a]S[5a])(NC[5])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){2|H<1>}	N(C[5]C[5]2)(NC[5a]H)	120.2025	0.193	2	120.2025	0.037	2	119.3545	1.265	4	116.7015	3.876	27	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	2:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6]-3:N-3:	N(C[5a]N[5a]S[5a])(NC[6])(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	N(C[6]C[6,6a]C[6])(NC[5a]H)	N(C[5a]N[5a]S[5a])(NC[6])(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	N(C[6]C[6,6a]C[6])(NC[5a]H)	112.9750	0.000	1	112.9750	0.000	1	115.0033	3.342	3	116.7015	3.876	27	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	2:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6]-3:N-3:	N(C[5a]N[5a]S[5a])(NC[6])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	N(C[6]C[6,6a]C[6])(NC[5a]H)	N(C[5a]N[5a]S[5a])(NC[6])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	N(C[6]C[6,6a]C[6])(NC[5a]H)	116.5240	0.000	1	116.5240	0.000	1	115.0033	3.342	3	116.7015	3.876	27	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	2:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6]-3:N-3:	N(C[5a]N[5a]S[5a])(NC[6])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	N(C[6]C[6]2)(NC[5a]H)	N(C[5a]N[5a]S[5a])(NC[6])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){2|H<1>}	N(C[6]C[6]2)(NC[5a]H)	115.5110	0.000	1	115.5110	0.000	1	115.0033	3.342	3	116.7015	3.876	27	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	2:2:3:	3:3:	C[5a]-3:N-2:O-1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N-3:	N(C[5a]N[5a]2)(NC[5a])(O)	C[5a](N[5a]N[5a])2(NNO)	N(C[5a]N[5a]2)(NC[5a]O)	N(C[5a]N[5a]2)(NC[5a])(O)	C[5a](N[5a]N[5a])2(NNO){1|C<4>}	N(C[5a]N[5a]2)(NC[5a]O)	113.2370	0.000	1	113.2370	0.000	1	113.2370	0.000	1	116.7015	3.876	27	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:N[5a]-2:N-3:	N-3:C-3:	N(C[5a]C[5a,6a]N[5a])(NC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHN)	N(NC[5a]H)(CCC)	N(C[5a]C[5a,6a]N[5a])(NC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHN){1|H<1>,1|N<2>,2|C<3>}	N(NC[5a]H)(CCC)	119.4880	0.000	1	119.4880	0.000	1	119.4880	0.000	1	116.9435	6.776	13	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-2:N-3:	C-3:N-3:	N(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(NHN)	N(CC[6a]H)(NC[5a]H)	N(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(NHN){1|N<3>}	N(CC[6a]H)(NC[5a]H)	120.6150	0.626	2	120.6150	0.392	2	120.6150	0.392	2	116.9435	6.776	13	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-2:N-3:	C[6]-3:N-3:	N(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHN)	N(C[6]C[6]2)(NC[5a]H)	N(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHN){1|C<4>}	N(C[6]C[6]2)(NC[5a]H)	118.5540	0.000	1	118.5540	0.000	1	118.5540	0.000	1	116.9435	6.776	13	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:N-3:	C-3:N-3:	N(C[5a]N[5a]2)(NC)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	N(CC[6a]H)(NC[5a]H)	N(C[5a]N[5a]2)(NC)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	N(CC[6a]H)(NC[5a]H)	119.1480	0.000	1	119.1480	0.000	1	119.1480	0.000	1	116.9435	6.776	13	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:N-3:	C[6]-3:N-3:	N(C[5a]N[5a]2)(NC[6])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	N(C[6]C[6,6a]C[6])(NC[5a]H)	N(C[5a]N[5a]2)(NC[6])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	N(C[6]C[6,6a]C[6])(NC[5a]H)	117.2200	0.000	1	117.2200	0.000	1	117.2200	0.000	1	116.9435	6.776	13	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:C-3:	N(C[5a]N[5a]2)(NC)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN)	N(NC[5a]H)(CC[5]H)	N(C[5a]N[5a]2)(NC)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN){1|H<1>}	N(NC[5a]H)(CC[5]H)	115.6020	0.000	1	115.6020	0.000	1	116.3505	1.121	2	116.9435	6.776	13	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:C-3:	N(C[5a]N[5a]2)(NC)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	N(NC[5a]H)(CC[5]H)	N(C[5a]N[5a]2)(NC)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	N(NC[5a]H)(CC[5]H)	117.0990	0.000	1	117.0990	0.000	1	116.3505	1.121	2	116.9435	6.776	13	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-3:	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NNO)	N(C[5a]C[5a]N[5a])(NC[5a]O)	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NNO){2|N<2>}	N(C[5a]C[5a]N[5a])(NC[5a]O)	113.2550	0.000	1	113.2550	0.000	1	114.3850	1.350	5	116.9435	6.776	13	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-3:	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NNO)	N(C[5a]C[5a]N[5a])(NC[5a]O)	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NNO)	N(C[5a]C[5a]N[5a])(NC[5a]O)	115.1470	0.000	1	115.1470	0.000	1	114.3850	1.350	5	116.9435	6.776	13	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-3:	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	N(C[5a]C[5a]N[5a])(NC[5a]O)	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	N(C[5a]C[5a]N[5a])(NC[5a]O)	114.3840	1.846	2	114.3840	3.406	2	114.3850	1.350	5	116.9435	6.776	13	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-3:	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NNO)	N(C[5a]C[5a]N[5a])(NC[5a]O)	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NNO){2|C<4>}	N(C[5a]C[5a]N[5a])(NC[5a]O)	114.7550	0.000	1	114.7550	0.000	1	114.3850	1.350	5	116.9435	6.776	13	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	3:2:3:	3:4:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:C-4:	N(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	N(NC[5a]O)(CC3)	N(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	N(NC[5a]O)(CC3)	114.1700	0.000	1	114.1700	0.000	1	115.0560	0.683	3	115.0560	0.683	3	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:2:1:	3:2:3:	3:4:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:C-4:	N(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	N(NC[5a]O)(CH3)	N(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	N(NC[5a]O)(CH3)	115.4990	0.434	2	115.4990	0.188	2	115.0560	0.683	3	115.0560	0.683	3	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:4:2:	3:2:3:	3:2:	C[5a]-3:C-4:N-2:	N[5a]-3:N[5a]-2:N-3:	N-3:N-2:	N(C[5a]N[5a]2)(CH3)(NN)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NCN)	N(NC[5a]C)(NN)	N(C[5a]N[5a]2)(CH3)(NN)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NCN)	N(NC[5a]C)(NN)	116.7745	0.735	2	116.7745	0.540	2	116.7745	0.540	2	116.7745	0.540	2	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:4:2:	3:2:3:	3:3:	C[5a]-3:C-4:N-2:	N[5a]-3:N[5a]-2:N-3:	C-3:N-3:	N(C[5a]N[5a]2)(CH3)(NC)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCN)	N(CC[5a]H)(NC[5a]C)	N(C[5a]N[5a]2)(CH3)(NC)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCN){2|C<3>}	N(CC[5a]H)(NC[5a]C)	114.5398	0.559	6	114.5398	0.312	6	114.5398	0.312	6	114.6453	0.338	7	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP2_SP2_SP2	N	C[5a]	N	3:4:2:	3:2:3:	3:3:	C[5a]-3:C-4:N-2:	N[5a]-3:N[5a]-2:N-3:	N-3:C-3:	N(C[5a]N[5a]2)(CH3)(NC)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCN)	N(NC[5a]C)(CC[5]H)	N(C[5a]N[5a]2)(CH3)(NC)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCN){2|C<3>}	N(NC[5a]C)(CC[5]H)	115.2780	0.000	1	115.2780	0.000	1	115.2780	0.000	1	114.6453	0.338	7	116.2676	5.056	53	116.2676	5.056	53
956	727	941	0:SP3_SP2_SP2	N	C[5a]	N	3:2:1:	2:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	C-3:N-3:	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	N(CC[6a]C)(NC[5a]H)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	N(CC[6a]C)(NC[5a]H)	114.7857	0.995	3	114.7857	0.991	3	115.2046	1.377	5	115.2046	1.377	5	114.9185	1.593	6	114.9185	1.593	6
956	727	941	0:SP3_SP2_SP2	N	C[5a]	N	3:2:1:	2:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	C-3:N-3:	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	N(CC[6a]H)(NC[5a]H)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	N(CC[6a]H)(NC[5a]H)	116.8840	0.000	1	115.8330	2.209	2	115.2046	1.377	5	115.2046	1.377	5	114.9185	1.593	6	114.9185	1.593	6
956	727	941	0:SP3_SP2_SP2	N	C[5a]	N	3:2:1:	2:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	C-3:N-3:	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	N(CC[6a]H)(NC[5a]H)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<4>,1|H<1>}	N(CC[6a]H)(NC[5a]H)	114.7820	0.000	1	115.8330	2.209	2	115.2046	1.377	5	115.2046	1.377	5	114.9185	1.593	6	114.9185	1.593	6
956	727	941	0:SP3_SP2_SP2	N	C[5a]	N	3:4:2:	3:2:3:	3:2:	C[5a]-3:C-4:N-2:	N[5a]-3:N[5a]-2:N-3:	N-3:N-2:	N(C[5a]N[5a]2)(CH3)(NN)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NCN)	N(NC[5a]C)(NN)	N(C[5a]N[5a]2)(CH3)(NN)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NCN)	N(NC[5a]C)(NN)	113.4880	0.000	1	113.4880	0.000	1	113.4880	0.000	1	113.4880	0.000	1	114.9185	1.593	6	114.9185	1.593	6
956	727	945	0:SP2_SP2_SP3	N	C[5a]	P	3:3:1:	2:2:3:	3:3:3:	C[5a]-3:P-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6a]-3:C[6a]-3:N-3:	N(C[5a]N[5a]S[5a])(PC[6a]2)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHP)	P(C[6a]C[6a]2)2(NC[5a]H)	N(C[5a]N[5a]S[5a])(PC[6a]2)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHP){2|C<3>}	P(C[6a]C[6a]2)2(NC[5a]H)	120.2160	0.000	1	120.2160	0.000	1	121.5565	3.594	2	121.5565	3.594	2	121.5565	3.594	2	121.5565	3.594	2
956	727	945	0:SP2_SP2_SP3	N	C[5a]	P	3:3:1:	2:2:3:	3:3:3:	C[5a]-3:P-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6a]-3:C[6a]-3:N-3:	N(C[5a]N[5a]S[5a])(PC[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHP)	P(C[6a]C[6a]2)2(NC[5a]H)	N(C[5a]N[5a]S[5a])(PC[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHP){2|H<1>}	P(C[6a]C[6a]2)2(NC[5a]H)	122.8970	0.000	1	122.8970	0.000	1	121.5565	3.594	2	121.5565	3.594	2	121.5565	3.594	2	121.5565	3.594	2
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,5a])(N[5a]N[5a,5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,5a])(N[5a]N[5a,5a])(NHH){1|C<3>,1|N<3>}	H(NC[5a]H)	113.7410	0.225	2	113.7410	0.051	2	116.8019	5.787	20	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHH){1|C<3>,1|N<2>}	H(NC[5a]H)	117.8110	1.588	4	117.4968	2.544	6	116.8019	5.787	20	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHH){1|C<3>,1|N<3>}	H(NC[5a]H)	116.8685	1.992	2	117.4968	2.544	6	116.8019	5.787	20	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH){1|C<3>,1|N<3>}	H(NC[5a]H)	114.9085	2.535	2	115.3410	2.455	4	116.8019	5.787	20	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH){1|H<1>,1|N<3>}	H(NC[5a]H)	115.7735	0.436	2	115.3410	2.455	4	116.8019	5.787	20	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a])2(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a])2(NHH){1|C<4>}	H(NC[5a]H)	117.7764	2.727	8	117.7764	7.436	8	116.8019	5.787	20	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:O[5a]-2:N-3:	N-3:	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(NHH){2|C<3>}	H(NC[5a]H)	120.0145	0.022	2	120.0145	0.000	2	119.2882	3.080	35	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:O[5a]-2:N-3:	N-3:	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]C[5a])(NHH){1|C<3>,1|H<1>}	H(NC[5a]H)	120.7240	1.349	4	119.2732	6.167	6	119.2882	3.080	35	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:O[5a]-2:N-3:	N-3:	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]C[5a])(NHH){2|C<3>}	H(NC[5a]H)	116.3715	0.344	2	119.2732	6.167	6	119.2882	3.080	35	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:O[5a]-2:N-3:	N-3:	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(NHH){1|C<3>}	H(NC[5a]H)	118.1680	2.546	8	118.7775	5.302	12	119.2882	3.080	35	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:O[5a]-2:N-3:	N-3:	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(NHH){1|N<2>}	H(NC[5a]H)	120.0155	0.030	2	118.7775	5.302	12	119.2882	3.080	35	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:O[5a]-2:N-3:	N-3:	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(NHH){1|N<3>}	H(NC[5a]H)	119.9775	2.009	2	118.7775	5.302	12	119.2882	3.080	35	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:O[5a]-2:N-3:	N-3:	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(NHH){1|C<3>}	H(NC[5a]H)	119.6060	0.839	15	119.6060	0.703	15	119.2882	3.080	35	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(NHH){1|C<3>,1|C<4>}	H(NC[5a]H)	119.6170	0.599	4	119.6170	0.359	4	119.4516	4.983	276	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>}	H(NC[5a]H)	119.3040	1.709	70	119.3040	2.920	70	119.4516	4.983	276	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|C<4>}	H(NC[5a]H)	120.1238	1.979	11	119.7501	5.343	109	119.4516	4.983	276	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	H(NC[5a]H)	119.6760	2.657	48	119.7501	5.343	109	119.4516	4.983	276	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|N<3>}	H(NC[5a]H)	117.3665	1.136	2	119.7501	5.343	109	119.4516	4.983	276	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	H(NC[5a]H)	120.0457	3.193	16	119.7501	5.343	109	119.4516	4.983	276	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|N<3>}	H(NC[5a]H)	119.9640	0.020	2	119.7501	5.343	109	119.4516	4.983	276	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|H<1>,1|N<3>}	H(NC[5a]H)	119.9260	0.038	2	119.7501	5.343	109	119.4516	4.983	276	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|H<1>,1|P<3>}	H(NC[5a]H)	119.5777	1.425	6	119.7501	5.343	109	119.4516	4.983	276	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|H<1>,1|S<4>}	H(NC[5a]H)	118.6805	3.741	2	119.7501	5.343	109	119.4516	4.983	276	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|C<3>}	H(NC[5a]H)	119.6671	0.685	8	119.7501	5.343	109	119.4516	4.983	276	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|C<4>}	H(NC[5a]H)	119.9882	0.040	4	119.7501	5.343	109	119.4516	4.983	276	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|H<1>}	H(NC[5a]H)	119.9490	0.981	8	119.7501	5.343	109	119.4516	4.983	276	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]N[5a])(NHH){1|N<3>}	H(NC[5a]H)	118.9690	0.853	2	118.9690	0.727	2	119.4516	4.983	276	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<3>}	H(NC[5a]H)	119.5295	2.456	46	119.2110	6.364	91	119.4516	4.983	276	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<4>}	H(NC[5a]H)	119.6525	0.847	12	119.2110	6.364	91	119.4516	4.983	276	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|H<1>,1|O<1>}	H(NC[5a]H)	117.1737	2.659	4	119.2110	6.364	91	119.4516	4.983	276	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|H<1>}	H(NC[5a]H)	119.1663	1.820	10	119.2110	6.364	91	119.4516	4.983	276	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|N<2>}	H(NC[5a]H)	119.9975	0.019	4	119.2110	6.364	91	119.4516	4.983	276	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|P<4>}	H(NC[5a]H)	117.7285	0.042	2	119.2110	6.364	91	119.4516	4.983	276	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|S<1>}	H(NC[5a]H)	120.0175	0.016	2	119.2110	6.364	91	119.4516	4.983	276	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|S<2>}	H(NC[5a]H)	117.5639	4.807	9	119.2110	6.364	91	119.4516	4.983	276	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|S<4>}	H(NC[5a]H)	120.0515	0.053	2	119.2110	6.364	91	119.4516	4.983	276	119.2742	5.199	331	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5,5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5,5a]N[5a])(H)2	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5,5a]N[5a])(H)2	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NHH){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(NC[5a]H)	120.1650	0.915	4	120.1650	0.837	4	120.1650	0.837	4	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a,6a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHH){1|H<1>,1|N<3>,2|C<3>}	H(NC[5a]H)	118.6250	3.503	2	118.6250	12.271	2	118.6250	12.271	2	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a,6a]O[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6a]O[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(NHH){1|N<3>,2|C<3>}	H(NC[5a]H)	118.4079	2.860	8	118.4079	8.179	8	118.4079	8.179	8	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a,6a]S[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6a]S[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(NHH){1|O<1>,1|O<2>,2|C<3>}	H(NC[5a]H)	120.0150	0.010	2	120.0150	0.000	2	120.0150	0.000	2	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(NHH){1|C<3>,1|N<3>}	H(NC[5a]H)	119.9885	0.005	2	119.9885	0.000	2	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(NHH){2|C<3>}	H(NC[5a]H)	120.0043	0.010	3	120.0043	0.000	3	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NHH){1|C<4>,1|H<1>,1|N<2>,1|S<2>}	H(NC[5a]H)	113.9925	0.128	2	113.9925	0.016	2	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]Br)(N[5a]O[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]Br)(N[5a]O[5a])(NHH){1|C<4>}	H(NC[5a]H)	119.9900	0.000	1	119.9900	0.000	1	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH){1|C<3>,1|H<1>}	H(NC[5a]H)	120.0280	0.023	4	115.1359	29.822	8	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH){2|H<1>}	H(NC[5a]H)	110.2438	2.401	4	115.1359	29.822	8	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]Cl)(N[5a]O[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]Cl)(N[5a]O[5a])(NHH){1|C<4>}	H(NC[5a]H)	120.0235	0.005	2	120.0235	0.000	2	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH){1|C<3>,1|C<4>}	H(NC[5a]H)	117.5620	1.969	2	119.1873	2.360	6	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH){1|C<3>,1|H<1>}	H(NC[5a]H)	120.0000	0.024	4	119.1873	2.360	6	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]I)(N[5a]O[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]I)(N[5a]O[5a])(NHH){1|C<4>}	H(NC[5a]H)	120.0125	0.009	4	120.0125	0.000	4	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<3>,1|N<3>}	H(NC[5a]H)	120.0118	0.021	4	120.0118	0.000	4	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NHH){1|H<1>,1|N<2>,1|N<3>}	H(NC[5a]H)	118.7140	0.881	2	118.7140	0.776	2	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|C<3>,1|N<2>}	H(NC[5a]H)	119.4882	1.195	6	119.4772	3.482	19	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|N<3>}	H(NC[5a]H)	119.6405	2.413	10	119.4772	3.482	19	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|O<2>}	H(NC[5a]H)	118.3680	0.355	2	119.4772	3.482	19	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){2|N<2>}	H(NC[5a]H)	119.9970	0.000	1	119.4772	3.482	19	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	H(NC[5a]H)	117.8872	4.469	10	117.8872	19.968	10	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH){1|C<3>,1|N<2>}	H(NC[5a]H)	119.9755	0.030	2	120.0001	0.002	7	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH){1|C<3>,1|N<3>}	H(NC[5a]H)	120.0140	0.000	1	120.0001	0.002	7	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH){2|N<2>}	H(NC[5a]H)	120.0090	0.064	4	120.0001	0.002	7	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH){1|C<4>}	H(NC[5a]H)	119.9970	0.007	2	116.3450	20.978	6	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH){1|N<3>}	H(NC[5a]H)	114.5190	4.650	4	116.3450	20.978	6	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	H(NC[5a]H)	119.1597	0.895	6	119.1597	0.802	6	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHH)	H(NC[5a]H)	112.2885	1.289	2	112.2885	1.662	2	118.4321	10.719	84	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NHH){2|C<3>}	H(NC[5a]H)	117.2950	3.198	4	117.2950	10.230	4	119.6523	4.944	39	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NHH){1|N<2>,3|C<3>}	H(NC[5a]H)	119.9865	0.093	2	120.0115	0.005	6	119.6523	4.944	39	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NHH){4|C<3>}	H(NC[5a]H)	120.0240	0.069	4	120.0115	0.005	6	119.6523	4.944	39	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NHH){1|C<3>,1|C<4>}	H(NC[5a]H)	120.0168	0.032	12	120.0703	7.166	16	119.6523	4.944	39	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NHH){1|C<4>,1|H<1>}	H(NC[5a]H)	120.2310	5.982	4	120.0703	7.166	16	119.6523	4.944	39	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NHH){1|C<4>}	H(NC[5a]H)	120.4700	1.898	4	120.4700	3.603	4	119.6523	4.944	39	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(NHH){1|C<3>}	H(NC[5a]H)	120.0137	0.027	3	120.0137	0.001	3	119.6523	4.944	39	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NHH){1|C<3>}	H(NC[5a]H)	118.5000	1.056	4	119.0242	1.526	6	119.6523	4.944	39	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NHH){1|C<4>}	H(NC[5a]H)	120.0725	0.992	2	119.0242	1.526	6	119.6523	4.944	39	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NHH){2|C<4>}	H(NC[5a]H)	118.8515	3.145	2	118.8515	9.888	2	119.3309	4.165	72	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH){1|C<3>,1|C<4>}	H(NC[5a]H)	120.0015	0.025	2	118.8767	5.030	20	119.3309	4.165	72	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH){2|C<4>}	H(NC[5a]H)	118.7517	2.336	18	118.8767	5.030	20	119.3309	4.165	72	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(NHH){1|S<2>,3|C<3>}	H(NC[5a]H)	119.9940	0.019	4	119.9940	0.000	4	119.3309	4.165	72	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(NHH){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	H(NC[5a]H)	120.0105	0.022	2	120.0105	0.000	2	119.3309	4.165	72	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<2>,1|N<3>}	H(NC[5a]H)	119.8615	0.177	2	119.4680	4.237	44	119.3309	4.165	72	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|C<4>}	H(NC[5a]H)	118.1325	4.399	4	119.4680	4.237	44	119.3309	4.165	72	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	H(NC[5a]H)	119.9990	0.177	4	119.4680	4.237	44	119.3309	4.165	72	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|N<2>}	H(NC[5a]H)	119.9968	0.041	4	119.4680	4.237	44	119.3309	4.165	72	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|N<3>}	H(NC[5a]H)	118.9778	2.229	6	119.4680	4.237	44	119.3309	4.165	72	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	H(NC[5a]H)	119.2094	2.760	12	119.4680	4.237	44	119.3309	4.165	72	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|C<3>}	H(NC[5a]H)	119.9998	0.050	8	119.4680	4.237	44	119.3309	4.165	72	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|C<4>}	H(NC[5a]H)	120.0240	0.007	2	119.4680	4.237	44	119.3309	4.165	72	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|H<1>}	H(NC[5a]H)	119.9655	0.023	2	119.4680	4.237	44	119.3309	4.165	72	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a,5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a,5a]N[5a])(H)2	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a,5a]N[5a])(H)2	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NHH){1|C<3>,1|H<1>,1|N<2>}	H(NC[5a]H)	118.1140	0.774	2	118.1140	0.598	2	118.1140	0.598	2	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a,6a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a,6a]N[5a])(H)2	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a,6a]N[5a])(H)2	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(NHH){1|C<3>,1|N<2>}	H(NC[5a]H)	118.1258	2.901	6	118.1258	8.417	6	118.1258	8.417	6	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5,5a]N)(N[5a]N[5,5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5,5a]N)(N[5a]N[5,5a])(NHH){1|C<3>,1|N<2>}	H(NC[5a]H)	118.4797	1.738	4	118.4797	3.021	4	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,5a]N)(N[5a]N[5a,5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,5a]N)(N[5a]N[5a,5a])(NHH){1|C<3>,1|N<2>}	H(NC[5a]H)	119.3180	1.109	2	119.3180	1.229	2	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NHH){2|C<3>}	H(NC[5a]H)	115.9823	4.696	3	115.9823	22.049	3	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a]P)(N[5a]C[5a,6a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a]P)(N[5a]C[5a,6a])(NHH){2|C<3>}	H(NC[5a]H)	117.8365	0.210	2	117.8365	0.044	2	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(NHH){2|C<3>}	H(NC[5a]H)	120.0218	0.027	5	120.0218	0.001	5	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(NHH){1|C<4>,3|C<3>}	H(NC[5a]H)	118.5500	0.214	2	118.5500	0.046	2	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NHH){1|C<3>,1|C<4>}	H(NC[5a]H)	112.9325	1.914	2	114.2697	22.246	6	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NHH){2|C<3>}	H(NC[5a]H)	114.9383	5.837	4	114.2697	22.246	6	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NHH){1|C<3>}	H(NC[5a]H)	119.9935	0.033	2	119.9935	0.001	2	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]O[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]O[5a])(NHH){1|O<1>}	H(NC[5a]H)	119.2015	1.726	2	119.2015	2.979	2	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<3>}	H(NC[5a]H)	117.8525	2.530	11	117.9946	5.522	15	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<4>}	H(NC[5a]H)	119.8480	1.803	2	117.9946	5.522	15	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|H<1>}	H(NC[5a]H)	116.9230	0.805	2	117.9946	5.522	15	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(NHH){1|N<3>,2|N<2>}	H(NC[5a]H)	119.3910	1.812	2	119.3910	3.282	2	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(NHH){1|N<2>,2|C<3>}	H(NC[5a]H)	117.1410	1.090	2	119.0670	7.972	4	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(NHH){3|N<2>}	H(NC[5a]H)	120.9930	2.809	2	119.0670	7.972	4	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(NHH){2|C<3>}	H(NC[5a]H)	118.1460	2.417	8	118.1460	5.840	8	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHH){1|C<4>}	H(NC[5a]H)	119.9755	0.035	2	118.9973	1.871	8	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHH){1|N<3>}	H(NC[5a]H)	118.6712	1.452	6	118.9973	1.871	8	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NHH)	H(NC[5a]H)	119.1047	1.548	13	119.1047	2.398	13	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(NHH){1|N<3>,2|C<3>}	H(NC[5a]H)	119.9905	0.042	2	120.4128	0.967	6	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(NHH){1|N<3>,2|N<2>}	H(NC[5a]H)	120.6240	1.197	4	120.4128	0.967	6	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH){1|C<3>}	H(NC[5a]H)	117.0599	2.851	10	118.6584	8.653	29	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH){1|C<4>}	H(NC[5a]H)	118.4082	2.681	8	118.6584	8.653	29	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH){1|H<1>}	H(NC[5a]H)	123.9540	3.171	2	118.6584	8.653	29	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH){1|N<3>}	H(NC[5a]H)	119.0560	1.647	4	118.6584	8.653	29	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH){1|S<2>}	H(NC[5a]H)	119.8196	1.668	5	118.6584	8.653	29	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHH)	H(NC[5a]H)	117.6255	5.728	2	117.6255	32.813	2	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NHH)	H(NC[5a]H)	119.2352	2.841	6	119.2352	8.070	6	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]S)(N[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]S)(N[5a]C[5a])(NHH){1|H<1>}	H(NC[5a]H)	119.1880	0.059	2	119.1880	0.004	2	118.5405	7.086	123	118.8223	7.144	342	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a,5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,5a]C[5a])(H)2	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a,5a]C[5a])(H)2	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(NHH){1|C<3>,1|N<2>,1|S<2>}	H(NC[5a]H)	120.0005	0.069	2	120.0005	0.005	2	120.0005	0.005	2	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6]C[5a])(H)2	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6]C[5a])(H)2	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(NHH){1|Ni<4>,1|O<1>,2|C<3>}	H(NC[5a]H)	120.5312	3.534	6	120.5312	12.488	6	120.5312	12.488	6	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6]N[5a])(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6]N[5a])(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHH){1|C<4>,1|N<3>,1|O<1>}	H(NC[5a]H)	120.9720	2.536	4	120.4879	3.025	8	120.4879	3.025	8	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6]N[5a])(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6]N[5a])(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHH){1|C<4>,1|N<3>,2|H<1>}	H(NC[5a]H)	120.0110	0.014	2	120.4879	3.025	8	120.4879	3.025	8	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6]N[5a])(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6]N[5a])(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHH){1|H<1>,1|N<3>,2|C<4>}	H(NC[5a]H)	119.9965	0.006	2	120.4879	3.025	8	120.4879	3.025	8	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(NHH){3|C<3>}	H(NC[5a]H)	119.9670	0.023	2	119.9670	0.001	2	119.3782	7.590	38	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NHH){2|C<3>,2|H<1>}	H(NC[5a]H)	119.9998	0.045	4	119.9998	0.002	4	119.3782	7.590	38	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH){1|C<2>,2|C<3>}	H(NC[5a]H)	119.9780	0.068	2	119.8189	8.868	14	119.3782	7.590	38	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH){1|H<1>,2|C<3>}	H(NC[5a]H)	120.0805	0.756	4	119.8189	8.868	14	119.3782	7.590	38	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH){1|N<2>,2|C<3>}	H(NC[5a]H)	120.0535	0.052	2	119.8189	8.868	14	119.3782	7.590	38	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH){3|C<3>}	H(NC[5a]H)	119.5132	4.745	6	119.8189	8.868	14	119.3782	7.590	38	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|C<3>,1|H<1>,1|N<2>}	H(NC[5a]H)	116.2365	0.926	4	118.8319	9.131	18	119.3782	7.590	38	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|C<3>,1|N<3>,1|O<1>}	H(NC[5a]H)	120.0215	0.008	2	118.8319	9.131	18	119.3782	7.590	38	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|N<2>,2|C<3>}	H(NC[5a]H)	119.4988	3.269	12	118.8319	9.131	18	119.3782	7.590	38	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Re)(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Re)(NHH){1|H<1>,1|N<2>,2|C<3>}	H(NC[5a]H)	120.0183	0.049	6	120.0183	0.002	6	118.0607	11.317	10	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(NHH){1|N<3>,1|O<1>,3|C<3>}	H(NC[5a]H)	114.1380	3.511	2	114.1380	12.331	2	118.0607	11.317	10	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]S)(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]S)(NHH){1|C<3>,1|N<3>,1|O<1>}	H(NC[5a]H)	116.1105	5.304	2	116.1105	28.133	2	118.0607	11.317	10	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(NHH){1|N<2>,1|N<3>,1|O<2>}	H(NC[5a]H)	121.4880	1.014	2	121.4880	1.028	2	119.0581	5.181	33	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH){1|C<4>}	H(NC[5a]H)	117.7800	1.073	2	118.5893	2.392	10	119.0581	5.181	33	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH){1|N<3>}	H(NC[5a]H)	118.5645	2.038	4	118.5893	2.392	10	119.0581	5.181	33	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH){1|S<2>}	H(NC[5a]H)	119.0187	1.399	4	118.5893	2.392	10	119.0581	5.181	33	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]Si)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]Si)(NHH){1|C<2>,3|C<3>}	H(NC[5a]H)	119.9995	0.025	2	119.9995	0.001	2	119.0581	5.181	33	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(NHH){2|C<3>}	H(NC[5a]H)	119.5605	0.607	2	119.5605	0.369	2	119.0581	5.181	33	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]N)2(NHH)	H(NC[5a]H)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]N)2(NHH){1|C<3>}	H(NC[5a]H)	118.2649	2.323	8	118.8781	7.877	17	119.0581	5.181	33	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]N)2(NHH)	H(NC[5a]H)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]N)2(NHH){1|C<4>}	H(NC[5a]H)	118.2323	4.776	4	118.8781	7.877	17	119.0581	5.181	33	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]N)2(NHH)	H(NC[5a]H)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]N)2(NHH){1|H<1>}	H(NC[5a]H)	121.3705	0.514	2	118.8781	7.877	17	119.0581	5.181	33	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]N)2(NHH)	H(NC[5a]H)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]N)2(NHH){1|N<3>}	H(NC[5a]H)	119.7130	0.444	3	118.8781	7.877	17	119.0581	5.181	33	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a]C)(NHH){1|C<4>,1|N<2>,1|S<2>}	H(NC[5a]H)	117.1935	2.833	2	117.1935	8.028	2	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(NHH){1|C<3>,1|C<4>}	H(NC[5a]H)	119.9805	0.005	2	119.9805	0.000	2	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH){1|C<4>}	H(NC[5a]H)	118.5060	2.395	6	117.4481	8.249	14	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH){1|H<1>}	H(NC[5a]H)	115.7820	3.499	4	117.4481	8.249	14	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH){1|N<3>}	H(NC[5a]H)	115.0820	0.238	2	117.4481	8.249	14	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH){1|S<2>}	H(NC[5a]H)	119.9730	0.037	2	117.4481	8.249	14	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|N<3>}	H(NC[5a]H)	118.0498	0.670	4	118.7135	1.327	6	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|S<2>}	H(NC[5a]H)	120.0410	0.017	2	118.7135	1.327	6	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NHH){1|H<1>}	H(NC[5a]H)	119.1250	1.764	2	118.3125	3.730	4	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NHH){1|N<3>}	H(NC[5a]H)	117.5000	2.332	2	118.3125	3.730	4	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a]C)(NHH){1|C<4>,2|N<2>}	H(NC[5a]H)	116.1560	3.874	2	116.1560	15.004	2	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NHH){2|C<2>,2|C<3>}	H(NC[5a]H)	113.2770	5.465	2	113.2770	29.861	2	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(NHH){1|H<1>,4|C<3>}	H(NC[5a]H)	117.0963	3.021	6	117.7491	10.580	10	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(NHH){5|C<3>}	H(NC[5a]H)	118.7283	3.794	4	117.7491	10.580	10	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[5])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[5])(NHH){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	H(NC[5a]H)	120.0160	0.040	2	120.0160	0.002	2	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH){1|C<4>}	H(NC[5a]H)	115.1145	1.184	2	114.2533	1.831	4	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH){1|H<1>}	H(NC[5a]H)	113.3920	1.059	2	114.2533	1.831	4	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH){1|C<4>,1|O<1>}	H(NC[5a]H)	118.8907	1.361	4	118.1225	3.584	6	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH){1|H<1>,1|O<1>}	H(NC[5a]H)	116.5860	2.298	2	118.1225	3.584	6	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHH){1|H<1>}	H(NC[5a]H)	115.2780	8.396	2	116.8643	42.797	3	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHH){1|N<3>}	H(NC[5a]H)	120.0370	0.000	1	116.8643	42.797	3	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NHH){1|N<3>}	H(NC[5a]H)	118.9845	1.797	2	118.9845	3.228	2	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C[5])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C[5])(NHH){1|C<4>,1|O<2>,2|H<1>,2|N<2>}	H(NC[5a]H)	120.0065	0.005	2	120.0065	0.000	2	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]S)(N[5a]N[5a]S)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]S)(N[5a]N[5a]S)(NHH){1|C<3>}	H(NC[5a]H)	116.2470	0.918	2	116.2470	0.842	2	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NHH){1|H<1>}	H(NC[5a]H)	110.8808	1.781	4	110.8808	3.171	4	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(NHH)	H(NC[5a]H)	117.2050	4.972	2	117.2050	24.725	2	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NHH){1|C<4>}	H(NC[5a]H)	114.3360	3.305	2	114.3360	10.923	2	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NHH){1|N<3>}	H(NC[5a]H)	119.9845	0.018	2	119.9845	0.000	2	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NHH)	H(NC[5a]H)	119.3665	1.599	2	119.3665	2.556	2	117.2355	10.620	75	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5,5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]N[5,5a]N[5a])(H)2	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH)	H(NC[5a]H)	N(C[5a]N[5,5a]N[5a])(H)2	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH){1|C<3>,1|N<3>}	H(NC[5a]H)	119.9853	0.029	7	119.9853	0.001	7	119.9853	0.001	7	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a,6]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,6]C[5a])(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]N[5a,6]C[5a])(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(NHH){1|C<4>,1|N<3>,3|C<3>}	H(NC[5a]H)	119.7425	3.723	2	119.7425	13.860	2	119.9043	2.789	6	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a,6]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,6]C[5a])(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NHH)	H(NC[5a]H)	N(C[5a]N[5a,6]C[5a])(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NHH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(NC[5a]H)	119.9853	0.047	4	119.9853	0.002	4	119.9043	2.789	6	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NHH){4|C<3>}	H(NC[5a]H)	120.6045	2.347	2	120.6045	5.508	2	118.5412	11.780	64	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NHH){1|C<4>,3|C<3>}	H(NC[5a]H)	120.0695	0.060	2	120.0695	0.004	2	118.5412	11.780	64	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(NHH){1|H<1>,2|C<3>}	H(NC[5a]H)	117.3735	5.542	2	117.3735	30.709	2	118.5412	11.780	64	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NHH){1|N<2>,2|N<3>}	H(NC[5a]H)	119.9755	0.037	2	113.9215	22.548	6	118.5412	11.780	64	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NHH){1|N<3>,2|N<2>}	H(NC[5a]H)	110.8945	0.964	4	113.9215	22.548	6	118.5412	11.780	64	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(NHH){1|C<4>,4|C<3>}	H(NC[5a]H)	120.0300	0.016	2	120.0300	0.000	2	118.5412	11.780	64	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|C<3>,1|H<1>,1|N<2>}	H(NC[5a]H)	120.0020	0.000	1	119.8287	7.964	14	118.5412	11.780	64	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|C<4>,2|C<3>}	H(NC[5a]H)	119.6360	2.492	4	119.8287	7.964	14	118.5412	11.780	64	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|H<1>,2|C<3>}	H(NC[5a]H)	119.7460	3.735	7	119.8287	7.964	14	118.5412	11.780	64	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|H<1>,2|N<2>}	H(NC[5a]H)	120.4170	0.523	2	119.8287	7.964	14	118.5412	11.780	64	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(NHH){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	H(NC[5a]H)	119.9735	0.018	2	119.9735	0.000	2	118.5412	11.780	64	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){1|C<2>,2|C<3>}	H(NC[5a]H)	120.0270	0.024	2	116.6964	15.721	10	118.5412	11.780	64	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){1|C<4>,2|C<3>}	H(NC[5a]H)	113.2117	3.085	4	116.6964	15.721	10	118.5412	11.780	64	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){1|H<1>,2|C<3>}	H(NC[5a]H)	119.9885	0.015	2	116.6964	15.721	10	118.5412	11.780	64	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){3|C<3>}	H(NC[5a]H)	117.0430	4.501	2	116.6964	15.721	10	118.5412	11.780	64	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]I)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]I)(NHH){1|C<2>,2|C<3>}	H(NC[5a]H)	118.4145	4.870	2	118.4145	23.715	2	118.5412	11.780	64	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NHH){1|C<4>,1|N<2>,1|N<3>}	H(NC[5a]H)	120.0550	0.020	2	120.0385	0.002	4	118.5412	11.780	64	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NHH){1|C<4>,2|N<2>}	H(NC[5a]H)	120.0220	0.061	2	120.0385	0.002	4	118.5412	11.780	64	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(NHH){1|C<2>,2|C<3>}	H(NC[5a]H)	122.1600	0.365	2	121.0875	1.578	4	118.5412	11.780	64	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(NHH){1|H<1>,2|C<3>}	H(NC[5a]H)	120.0150	0.006	2	121.0875	1.578	4	118.5412	11.780	64	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHH){2|C<3>}	H(NC[5a]H)	119.9888	0.013	5	119.9888	0.000	5	118.5412	11.780	64	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]N)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]N)(NHH){1|N<3>,2|N<2>}	H(NC[5a]H)	116.8548	2.863	6	116.8548	8.196	6	118.5412	11.780	64	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]C)(NHH){1|N<3>,1|O<1>,2|O<2>}	H(NC[5a]H)	120.0103	0.045	3	120.0103	0.002	3	118.5412	11.780	64	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]Cd)(N[5a]C[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]Cd)(N[5a]C[5a]C)(NHH){1|H<1>,1|O<1>}	H(NC[5a]H)	122.3615	3.143	4	122.3615	9.881	4	122.3615	9.881	4	118.5812	9.966	253	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:2:1:	2:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	H(NC[5a]N)	119.7110	0.723	2	119.7110	0.522	2	121.1919	4.406	27	121.1919	4.406	27	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:2:1:	2:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	H(NC[5a]N)	121.0844	2.287	13	121.2275	4.300	16	121.1919	4.406	27	121.1919	4.406	27	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:2:1:	2:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<4>,1|H<1>}	H(NC[5a]N)	121.8477	0.401	3	121.2275	4.300	16	121.1919	4.406	27	121.1919	4.406	27	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:2:1:	2:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN){1|S<2>}	H(NC[5a]N)	123.3880	0.000	1	123.3880	0.000	1	121.1919	4.406	27	121.1919	4.406	27	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:2:1:	2:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(NC[5])(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]S[5a])(NC[5])(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	H(NC[5a]N)	121.1750	0.000	1	121.1750	0.000	1	121.1919	4.406	27	121.1919	4.406	27	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:2:1:	2:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(NC[5])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]S[5a])(NC[5])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	H(NC[5a]N)	121.1170	0.000	1	120.2897	0.623	3	121.1919	4.406	27	121.1919	4.406	27	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:2:1:	2:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(NC[5])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]S[5a])(NC[5])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){2|H<1>}	H(NC[5a]N)	119.8760	0.468	2	120.2897	0.623	3	121.1919	4.406	27	121.1919	4.406	27	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:2:1:	2:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(NC[6])(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]S[5a])(NC[6])(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	H(NC[5a]N)	123.4810	0.000	1	123.4810	0.000	1	121.1919	4.406	27	121.1919	4.406	27	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:2:1:	2:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(NC[6])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]S[5a])(NC[6])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	H(NC[5a]N)	121.7390	0.000	1	119.5155	9.888	2	121.1919	4.406	27	121.1919	4.406	27	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:2:1:	2:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(NC[6])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]S[5a])(NC[6])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){2|H<1>}	H(NC[5a]N)	117.2920	0.000	1	119.5155	9.888	2	121.1919	4.406	27	121.1919	4.406	27	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:2:1:	2:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(NN)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]S[5a])(NN)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN){1|C<4>}	H(NC[5a]N)	125.1760	0.000	1	125.1760	0.000	1	121.1919	4.406	27	121.1919	4.406	27	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a,6a]N[5a])(NC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHN)	H(NC[5a]N)	N(C[5a]C[5a,6a]N[5a])(NC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHN){1|H<1>,1|N<2>,2|C<3>}	H(NC[5a]N)	120.6370	0.000	1	120.6370	0.000	1	120.6370	0.000	1	121.2382	1.595	8	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(NHN)	H(NC[5a]N)	N(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(NHN){1|N<3>}	H(NC[5a]N)	119.6900	0.334	2	119.6900	0.111	2	120.6497	2.819	3	121.2382	1.595	8	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHN)	H(NC[5a]N)	N(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHN){1|C<4>}	H(NC[5a]N)	122.5690	0.000	1	122.5690	0.000	1	120.6497	2.819	3	121.2382	1.595	8	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(NC)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]2)(NC)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN){1|H<1>}	H(NC[5a]N)	122.1870	0.000	1	122.1870	0.000	1	121.8300	0.908	4	121.2382	1.595	8	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(NC)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]2)(NC)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	H(NC[5a]N)	121.2870	1.215	2	121.2870	1.476	2	121.8300	0.908	4	121.2382	1.595	8	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(NC[6])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]2)(NC[6])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	H(NC[5a]N)	122.5590	0.000	1	122.5590	0.000	1	121.8300	0.908	4	121.2382	1.595	8	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]C[5a])(N[5a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]C[5a])(N[5a]N[5a])(NCH){1|H<1>,1|N<3>}	H(NC[5a]C)	116.3660	0.000	1	116.3660	0.000	1	116.3660	0.000	1	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:O[5a]-2:N-3:	N-3:	N(C[5a]N[5a]O[5a])(CNN)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]O[5a])(CNN)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	119.0070	0.000	1	119.0070	0.000	1	119.0070	0.000	1	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	116.9813	2.227	35	116.9813	4.959	35	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Br<1>,1|C<4>}	H(NC[5a]C)	117.4280	0.000	1	116.9045	3.271	27	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	117.4960	0.000	1	116.9045	3.271	27	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	H(NC[5a]C)	115.8406	2.799	5	116.9045	3.271	27	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|I<1>}	H(NC[5a]C)	114.5300	0.817	2	116.9045	3.271	27	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	H(NC[5a]C)	116.7043	1.211	4	116.9045	3.271	27	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	H(NC[5a]C)	117.6012	1.362	14	116.9045	3.271	27	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	H(NC[5a]C)	117.4536	0.621	5	116.4932	4.542	38	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|S<2>}	H(NC[5a]C)	119.1385	0.136	2	116.4932	4.542	38	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|S<4>}	H(NC[5a]C)	116.1676	2.195	31	116.4932	4.542	38	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[3]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[3]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	H(NC[5a]C)	118.2740	0.000	1	118.2740	0.000	1	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[5a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[5a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	H(NC[5a]C)	118.5730	0.000	1	118.5730	0.000	1	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[5a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[5a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	H(NC[5a]C)	118.0390	0.311	2	118.0390	0.097	2	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	119.5587	1.396	3	119.5587	1.949	3	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Br<1>,1|H<1>}	H(NC[5a]C)	117.3120	0.000	1	118.4705	1.098	4	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	H(NC[5a]C)	118.6280	1.092	2	118.4705	1.098	4	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	H(NC[5a]C)	119.3140	0.000	1	118.4705	1.098	4	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<4>}	H(NC[5a]C)	118.9260	0.000	1	118.9260	0.000	1	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	117.9465	0.272	2	116.9518	2.592	12	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	H(NC[5a]C)	116.7528	1.702	10	116.9518	2.592	12	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]C)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]C)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|H<1>}	H(NC[5a]C)	118.3850	0.000	1	118.3850	0.000	1	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	116.1796	3.079	7	116.1796	9.481	7	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	H(NC[5a]C)	115.4942	2.965	4	116.3610	6.128	21	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	H(NC[5a]C)	117.3825	2.757	2	116.3610	6.128	21	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|N<3>}	H(NC[5a]C)	116.4525	1.067	2	116.3610	6.128	21	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Cl<1>,1|H<1>}	H(NC[5a]C)	118.8320	0.000	1	116.3610	6.128	21	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|H<1>,1|N<3>}	H(NC[5a]C)	116.7085	2.215	6	116.3610	6.128	21	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	H(NC[5a]C)	115.8085	3.135	6	116.3610	6.128	21	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	H(NC[5a]C)	118.2572	1.591	8	118.0246	2.283	12	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<4>}	H(NC[5a]C)	117.6375	0.062	2	118.0246	2.283	12	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|H<1>}	H(NC[5a]C)	119.2230	0.000	1	118.0246	2.283	12	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|O<2>}	H(NC[5a]C)	115.7390	0.000	1	118.0246	2.283	12	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CNN)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CNN)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	118.6610	0.956	2	118.6610	0.914	2	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CNN)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CNN)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	H(NC[5a]C)	117.2140	0.000	1	117.2140	0.000	1	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	117.3415	1.026	2	117.3415	1.053	2	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Br<1>,1|C<4>}	H(NC[5a]C)	118.6680	0.000	1	116.1637	2.523	7	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	114.8760	0.000	1	116.1637	2.523	7	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	H(NC[5a]C)	116.5623	1.381	3	116.1637	2.523	7	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|H<1>,1|N<3>}	H(NC[5a]C)	114.9575	0.078	2	116.1637	2.523	7	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	H(NC[5a]C)	116.6303	1.915	3	117.3196	2.747	5	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|H<1>}	H(NC[5a]C)	118.3535	0.296	2	117.3196	2.747	5	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	114.4883	0.953	3	114.4883	0.909	3	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	H(NC[5a]C)	115.9980	0.396	2	116.1570	1.229	12	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	H(NC[5a]C)	116.2209	1.285	9	116.1570	1.229	12	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	H(NC[5a]C)	115.9000	0.000	1	116.1570	1.229	12	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(COO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(COO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	118.7096	0.311	5	118.7096	0.096	5	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(COO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(COO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	H(NC[5a]C)	118.4970	0.328	2	118.4260	0.063	5	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(COO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(COO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	H(NC[5a]C)	118.3787	0.251	3	118.4260	0.063	5	116.9509	4.103	207	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)2(H)	C[5a](N[5a]N[5a])2(NC[5a]H)	H(NC[5a]2)	N(C[5a]N[5a]2)2(H)	C[5a](N[5a]N[5a])2(NC[5a]H){1|C<4>}	H(NC[5a]2)	116.7115	1.483	2	116.7115	2.199	2	116.7115	2.199	2	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])2(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5a]H)	H(NC[5a]2)	N(C[5a]N[5a]S[5a])2(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5a]H){2|C<3>}	H(NC[5a]2)	118.4830	0.263	2	118.4830	0.069	2	118.4682	0.049	4	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])2(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5a]H)	H(NC[5a]2)	N(C[5a]N[5a]S[5a])2(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5a]H){1|C<4>,1|H<1>}	H(NC[5a]2)	118.4535	0.279	2	118.4535	0.078	2	118.4682	0.049	4	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[6]-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(C[6]C[6]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6]H)	H(NC[5a]C[6])	N(C[5a]N[5a]S[5a])(C[6]C[6]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6]H){2|C<3>}	H(NC[5a]C[6])	116.2710	0.000	1	116.2710	0.000	1	117.2163	2.371	3	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[6]-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(C[6]C[6]N[6])(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6]H)	H(NC[5a]C[6])	N(C[5a]N[5a]S[5a])(C[6]C[6]N[6])(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6]H){2|C<3>}	H(NC[5a]C[6])	117.6890	1.844	2	117.6890	3.401	2	117.2163	2.371	3	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NC[6a]H){1|C<3>,1|N<2>}	H(NC[5a]C[6a])	116.1990	0.000	1	115.6943	0.312	3	115.6586	0.188	5	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NC[6a]H){2|C<3>}	H(NC[5a]C[6a])	115.4420	0.492	2	115.6943	0.312	3	115.6586	0.188	5	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(N[5a]S[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(N[5a]S[5a])(NC[6a]H){1|N<3>}	H(NC[5a]C[6a])	115.6050	0.344	2	115.6050	0.118	2	115.6586	0.188	5	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-2:O[5a]-2:N-3:	N-3:	N(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(NC[6a]H){1|C<3>}	H(NC[5a]C[6a])	115.0200	3.173	3	115.7630	8.920	4	115.7630	8.920	4	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-2:O[5a]-2:N-3:	N-3:	N(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(NC[6a]H){1|H<1>}	H(NC[5a]C[6a])	117.9920	0.000	1	115.7630	8.920	4	115.7630	8.920	4	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6a]H){2|C<3>}	H(NC[5a]C[6a])	117.0624	1.074	8	117.0624	1.154	8	116.0221	2.788	55	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|C<4>}	H(NC[5a]C[6a])	115.8094	1.366	7	116.5149	3.611	17	116.0221	2.788	55	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|H<1>}	H(NC[5a]C[6a])	119.7820	2.727	2	116.5149	3.611	17	116.0221	2.788	55	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|N<3>}	H(NC[5a]C[6a])	116.1433	0.453	3	116.5149	3.611	17	116.0221	2.788	55	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){2|C<3>}	H(NC[5a]C[6a])	114.9650	0.000	1	116.5149	3.611	17	116.0221	2.788	55	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){2|C<4>}	H(NC[5a]C[6a])	115.5075	1.722	2	116.5149	3.611	17	116.0221	2.788	55	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){2|H<1>}	H(NC[5a]C[6a])	118.0570	1.158	2	116.5149	3.611	17	116.0221	2.788	55	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]N[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]N[5a])(NC[6a]H){1|C<4>}	H(NC[5a]C[6a])	115.7282	0.816	6	116.4827	2.531	8	116.0221	2.788	55	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]N[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]N[5a])(NC[6a]H){1|N<3>}	H(NC[5a]C[6a])	118.7465	0.851	2	116.4827	2.531	8	116.0221	2.788	55	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>}	H(NC[5a]C[6a])	115.0948	1.058	6	115.0139	1.670	20	116.0221	2.788	55	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H){1|C<4>}	H(NC[5a]C[6a])	114.1697	1.251	4	115.0139	1.670	20	116.0221	2.788	55	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H){1|N<3>}	H(NC[5a]C[6a])	115.3030	1.403	10	115.0139	1.670	20	116.0221	2.788	55	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(C[6a]N[6a]2)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]S[5a])(C[6a]N[6a]2)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6a]H){2|C<3>}	H(NC[5a]C[6a])	115.4550	0.000	1	115.4550	0.000	1	116.0221	2.788	55	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(C[6a]N[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]S[5a])(C[6a]N[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|H<1>}	H(NC[5a]C[6a])	116.3690	0.000	1	116.3690	0.000	1	116.0221	2.788	55	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(NOO)(H)	C[5a](N[5a]N[5a])2(NHN)	H(NC[5a]N)	N(C[5a]N[5a]2)(NOO)(H)	C[5a](N[5a]N[5a])2(NHN){1|C<4>}	H(NC[5a]N)	119.3640	0.000	1	119.3640	0.000	1	119.3640	0.000	1	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(NCH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]S[5a])(NCH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	H(NC[5a]N)	121.2830	0.000	1	121.2830	0.000	1	119.9940	4.003	6	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(NHH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]S[5a])(NHH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	H(NC[5a]N)	118.8380	2.389	3	118.8380	5.707	3	119.9940	4.003	6	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(NHS)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]S[5a])(NHS)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	H(NC[5a]N)	121.0835	0.746	2	121.0835	0.557	2	119.9940	4.003	6	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:P-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(PC[6a]2)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHP)	H(NC[5a]P)	N(C[5a]N[5a]S[5a])(PC[6a]2)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHP){2|C<3>}	H(NC[5a]P)	119.8500	0.000	1	119.8500	0.000	1	117.0195	16.023	2	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:P-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(PC[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHP)	H(NC[5a]P)	N(C[5a]N[5a]S[5a])(PC[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHP){2|H<1>}	H(NC[5a]P)	114.1890	0.000	1	114.1890	0.000	1	117.0195	16.023	2	116.8354	4.136	291	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5,5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5,5a]N[5a])(CC[6a]O)(H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5,5a]N[5a])(CC[6a]O)(H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NCH){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(NC[5a]C)	118.3480	0.000	1	118.3480	0.000	1	118.3480	0.000	1	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|H<1>}	H(NC[5a]C)	117.8970	0.950	2	117.5072	0.358	5	115.7402	4.331	16	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){2|H<1>}	H(NC[5a]C)	117.2473	0.106	3	117.5072	0.358	5	115.7402	4.331	16	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCH)	H(NC[5a]C)	117.6880	0.000	1	117.6880	0.000	1	115.7402	4.331	16	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NCH){2|C<4>}	H(NC[5a]C)	113.5095	3.526	2	113.5095	12.435	2	115.7402	4.331	16	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(NCH){1|S<2>}	H(NC[5a]C)	114.2075	0.175	2	114.2075	0.031	2	115.7402	4.331	16	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CC[5]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC[5]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|H<1>}	H(NC[5a]C)	114.0560	0.000	1	114.4860	0.370	2	115.7402	4.331	16	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CC[5]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC[5]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<4>,1|H<1>}	H(NC[5a]C)	114.9160	0.000	1	114.4860	0.370	2	115.7402	4.331	16	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CHN)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CHN)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NCH){1|C<4>,1|H<1>}	H(NC[5a]C)	113.2710	0.000	1	113.2710	0.000	1	115.7402	4.331	16	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	118.3800	0.000	1	116.8180	4.880	2	115.7402	4.331	16	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<4>,1|H<1>}	H(NC[5a]C)	115.2560	0.000	1	116.8180	4.880	2	115.7402	4.331	16	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CNS)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CNS)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|H<1>}	H(NC[5a]C)	115.3060	0.000	1	115.3060	0.000	1	115.7402	4.331	16	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(CCO)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]O[5a])(CCO)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	117.8460	0.000	1	117.8460	0.000	1	118.4407	2.248	3	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(CC[5a]O)(H)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]O[5a])(CC[5a]O)(H)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NCH){1|C<3>}	H(NC[5a]C)	117.3300	0.000	1	117.3300	0.000	1	118.4407	2.248	3	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(COO)(H)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]O[5a])(COO)(H)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NCH){3|C<3>}	H(NC[5a]C)	120.1460	0.000	1	120.1460	0.000	1	118.4407	2.248	3	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>}	H(NC[5a]C)	114.8623	2.677	4	114.8623	7.167	4	116.0207	4.361	29	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	116.9370	0.000	1	116.6872	2.899	9	116.0207	4.361	29	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	H(NC[5a]C)	116.9593	1.167	6	116.6872	2.899	9	116.0207	4.361	29	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){2|C<4>}	H(NC[5a]C)	115.7460	3.755	2	116.6872	2.899	9	116.0207	4.361	29	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(CC[5]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]S[5a])(CC[5]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){2|H<1>}	H(NC[5a]C)	116.1777	2.434	3	116.1777	5.925	3	116.0207	4.361	29	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>}	H(NC[5a]C)	117.4347	0.477	3	117.4347	0.227	3	116.0207	4.361	29	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<3>,1|N<3>}	H(NC[5a]C)	112.5300	0.000	1	115.4305	5.073	4	116.0207	4.361	29	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	H(NC[5a]C)	117.2120	0.139	2	115.4305	5.073	4	116.0207	4.361	29	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){2|H<1>}	H(NC[5a]C)	114.7680	0.000	1	115.4305	5.073	4	116.0207	4.361	29	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(CNO)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]S[5a])(CNO)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>}	H(NC[5a]C)	112.5925	1.797	2	112.5925	3.228	2	116.0207	4.361	29	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(CNO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]S[5a])(CNO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	H(NC[5a]C)	117.3160	0.247	2	117.3160	0.061	2	116.0207	4.361	29	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(CNS)(H)	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]S[5a])(CNS)(H)	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NCH){2|C<4>}	H(NC[5a]C)	115.1210	0.000	1	115.1210	0.000	1	116.0207	4.361	29	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCH){2|H<1>}	H(NC[5a]C)	117.4700	0.000	1	117.4700	0.000	1	116.0207	4.361	29	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CCC)(H)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CCC)(H)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NCH)	H(NC[5a]C)	115.2800	0.000	1	115.2800	0.000	1	116.3136	4.933	31	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	116.8530	0.000	1	116.8530	0.000	1	116.3136	4.933	31	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]C[5a,6a]N)(N[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]C[5a,6a]N)(N[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	114.7060	0.000	1	114.7060	0.000	1	116.3136	4.933	31	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH){1|N<3>}	H(NC[5a]C)	115.4770	0.344	2	115.4770	0.118	2	116.3136	4.933	31	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]N[5a]Mn)(N[5a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]N[5a]Mn)(N[5a]N[5a])(NCH)	H(NC[5a]C)	116.1140	0.000	1	116.1140	0.000	1	116.3136	4.933	31	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NCH)	H(NC[5a]C)	117.8800	0.000	1	117.8800	0.000	1	116.3136	4.933	31	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CCS)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CCS)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NCH){1|H<1>}	H(NC[5a]C)	114.4180	0.000	1	114.4180	0.000	1	116.3136	4.933	31	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CC[5]O)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CC[5]O)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	112.7950	3.729	2	112.7950	13.908	2	116.3136	4.933	31	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CC[5a]O)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CC[5a]O)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	117.2320	0.137	2	117.2320	0.019	2	116.3136	4.933	31	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a]Cu)(N[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a]Cu)(N[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	120.0350	0.293	2	120.0350	0.086	2	116.3136	4.933	31	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	116.2865	1.231	4	116.2865	1.517	4	116.3136	4.933	31	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH){1|H<1>}	H(NC[5a]C)	115.2130	0.000	1	113.8570	3.677	2	116.3136	4.933	31	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH){1|S<2>}	H(NC[5a]C)	112.5010	0.000	1	113.8570	3.677	2	116.3136	4.933	31	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CNN)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CNN)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	115.4120	1.076	2	115.4120	1.158	2	116.3136	4.933	31	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CNO)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CNO)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NCH){1|C<4>,1|H<1>}	H(NC[5a]C)	117.9585	1.356	2	118.4847	1.071	6	116.3136	4.933	31	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CNO)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CNO)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NCH){2|H<1>}	H(NC[5a]C)	118.7477	0.947	4	118.4847	1.071	6	116.3136	4.933	31	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CNS)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CNS)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH){1|C<3>}	H(NC[5a]C)	114.0140	0.875	2	114.0140	0.766	2	116.3136	4.933	31	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(COO)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(COO)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	116.7730	0.000	1	116.7730	0.000	1	116.3136	4.933	31	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a,6]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a,6]N[5a])(C[5]C[5,6a]N[5])(H)	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]S[5a])(NC[5]H)	H(NC[5a]C[5])	N(C[5a]C[5a,6]N[5a])(C[5]C[5,6a]N[5])(H)	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]S[5a])(NC[5]H){1|H<1>,2|C<3>}	H(NC[5a]C[5])	118.5790	0.000	1	118.5790	0.000	1	118.5790	0.000	1	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5a](N[5a]N[5a]Fe)(N[5a]N[5a])(NC[5]H)	H(NC[5a]C[5])	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5a](N[5a]N[5a]Fe)(N[5a]N[5a])(NC[5]H)	H(NC[5a]C[5])	118.5950	0.000	1	118.5950	0.000	1	118.8182	0.583	5	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5a](N[5a]N[5a]Mg)(N[5a]N[5a])(NC[5]H)	H(NC[5a]C[5])	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5a](N[5a]N[5a]Mg)(N[5a]N[5a])(NC[5]H)	H(NC[5a]C[5])	119.8520	0.000	1	119.8520	0.000	1	118.8182	0.583	5	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5a](N[5a]N[5a]Mn)(N[5a]N[5a])(NC[5]H)	H(NC[5a]C[5])	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5a](N[5a]N[5a]Mn)(N[5a]N[5a])(NC[5]H)	H(NC[5a]C[5])	117.9880	0.000	1	117.9880	0.000	1	118.8182	0.583	5	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5a](N[5a]N[5a]Zn)(N[5a]N[5a])(NC[5]H)	H(NC[5a]C[5])	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5a](N[5a]N[5a]Zn)(N[5a]N[5a])(NC[5]H)	H(NC[5a]C[5])	118.8280	0.723	2	118.8280	0.522	2	118.8182	0.583	5	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[5a]H)	H(NC[5a]2)	N(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[5a]H){1|C<3>,1|N<2>}	H(NC[5a]2)	116.2405	0.040	2	116.2405	0.002	2	116.2405	0.002	2	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)2(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[5a]H)	H(NC[5a]2)	N(C[5a]N[5a]2)2(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[5a]H)	H(NC[5a]2)	118.2646	2.276	8	118.2646	5.179	8	117.6009	3.702	22	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)2(H)	C[5a](N[5a]N[5a]Ni)(N[5a]N[5a])(NC[5a]H)	H(NC[5a]2)	N(C[5a]N[5a]2)2(H)	C[5a](N[5a]N[5a]Ni)(N[5a]N[5a])(NC[5a]H)	H(NC[5a]2)	118.2055	0.958	2	118.2055	0.918	2	117.6009	3.702	22	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)2(H)	C[5a](N[5a]N[5a]Zn)(N[5a]N[5a])(NC[5a]H)	H(NC[5a]2)	N(C[5a]N[5a]2)2(H)	C[5a](N[5a]N[5a]Zn)(N[5a]N[5a])(NC[5a]H)	H(NC[5a]2)	117.0576	1.726	12	117.0576	2.979	12	117.6009	3.702	22	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6]H)	H(NC[5a]C[6])	N(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6]H){1|C<3>,1|H<1>}	H(NC[5a]C[6])	116.3743	0.573	4	116.3743	0.328	4	116.3743	0.328	4	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(NC[6a]H){2|C<3>}	H(NC[5a]C[6a])	115.7730	0.284	2	115.7730	0.081	2	115.5367	1.755	20	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(NC[6a]H){1|C<3>,1|N<2>}	H(NC[5a]C[6a])	115.9730	0.723	2	115.9730	0.522	2	115.5367	1.755	20	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|H<1>,1|N<3>}	H(NC[5a]C[6a])	118.1550	0.000	1	118.1550	0.000	1	115.5367	1.755	20	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6a]H){1|C<3>,1|H<1>}	H(NC[5a]C[6a])	115.4308	0.683	4	115.3182	0.324	6	115.5367	1.755	20	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6a]H){1|C<4>,1|H<1>}	H(NC[5a]C[6a])	115.0930	0.263	2	115.3182	0.324	6	115.5367	1.755	20	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(NC[6a]H){2|C<3>}	H(NC[5a]C[6a])	114.9800	0.000	1	114.9800	0.000	1	115.5367	1.755	20	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(NC[6a]H){1|H<1>}	H(NC[5a]C[6a])	116.7300	0.000	1	116.7300	0.000	1	115.5367	1.755	20	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|C<4>,1|N<3>}	H(NC[5a]C[6a])	112.2510	0.000	1	112.5570	0.187	2	115.5367	1.755	20	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|N<3>,1|S<4>}	H(NC[5a]C[6a])	112.8630	0.000	1	112.5570	0.187	2	115.5367	1.755	20	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]H){1|C<3>,1|N<2>}	H(NC[5a]C[6a])	115.9690	0.000	1	115.6895	0.156	2	115.5367	1.755	20	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]H){1|N<2>,1|N<3>}	H(NC[5a]C[6a])	115.4100	0.000	1	115.6895	0.156	2	115.5367	1.755	20	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NC[6a]H)	H(NC[5a]C[6a])	116.3247	0.932	3	116.3247	0.869	3	115.5367	1.755	20	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NC[6a]H){1|C<3>,1|O<2>}	H(NC[5a]C[6a])	110.8120	0.000	1	110.8120	0.000	1	113.2607	10.683	12	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NC[6a]H){1|C<3>,1|H<1>}	H(NC[5a]C[6a])	109.2273	0.710	3	113.3699	13.619	8	113.2607	10.683	12	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NC[6a]H){1|C<4>,1|H<1>}	H(NC[5a]C[6a])	115.8554	1.729	5	113.3699	13.619	8	113.2607	10.683	12	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NC[6a]H){1|C<4>}	H(NC[5a]C[6a])	112.3520	1.710	2	113.7860	7.631	3	113.2607	10.683	12	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NC[6a]H){1|H<1>}	H(NC[5a]C[6a])	116.6540	0.000	1	113.7860	7.631	3	113.2607	10.683	12	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC[6a]H){2|C<4>}	H(NC[5a]C[6a])	118.1910	0.000	1	118.1910	0.000	1	115.1794	5.317	44	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NC[6a]H){2|C<3>}	H(NC[5a]C[6a])	116.5270	0.801	3	116.5270	0.641	3	115.1794	5.317	44	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){1|C<3>,1|C<4>}	H(NC[5a]C[6a])	112.7485	1.764	2	114.7976	4.630	38	115.1794	5.317	44	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){1|C<3>,1|N<3>}	H(NC[5a]C[6a])	115.8280	0.000	1	114.7976	4.630	38	115.1794	5.317	44	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){1|C<4>,1|H<1>}	H(NC[5a]C[6a])	114.9082	2.192	32	114.7976	4.630	38	115.1794	5.317	44	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){2|C<3>}	H(NC[5a]C[6a])	114.9640	2.940	2	114.7976	4.630	38	115.1794	5.317	44	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){2|C<4>}	H(NC[5a]C[6a])	113.9950	0.000	1	114.7976	4.630	38	115.1794	5.317	44	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(NC[6a]H){1|O<1>}	H(NC[5a]C[6a])	116.8820	0.000	1	116.8820	0.000	1	115.1794	5.317	44	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(NC[6a]H){1|C<3>,1|N<2>}	H(NC[5a]C[6a])	120.9310	0.000	1	120.9310	0.000	1	115.1794	5.317	44	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NC[6a]H){1|N<2>,3|C<3>}	H(NC[5a]C[6a])	116.7740	0.000	1	116.7740	0.000	1	117.2159	3.197	14	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC[6a]H){2|C<3>}	H(NC[5a]C[6a])	118.4670	0.000	1	118.4670	0.000	1	117.2159	3.197	14	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(NC[6a]H){3|C<3>}	H(NC[5a]C[6a])	115.8850	0.000	2	115.8850	0.000	2	117.2159	3.197	14	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(NC[6a]H){2|C<3>}	H(NC[5a]C[6a])	117.9786	2.691	5	117.9786	7.243	5	117.2159	3.197	14	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[6a]H)	H(NC[5a]C[6a])	117.7775	0.473	2	117.7775	0.224	2	117.2159	3.197	14	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(C[6a]N[6a]2)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]2)(C[6a]N[6a]2)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC[6a]H){2|C<3>}	H(NC[5a]C[6a])	116.1135	0.561	2	116.1135	0.314	2	117.2159	3.197	14	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(C[6a]N[6a]2)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a]2)(C[6a]N[6a]2)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC[6a]H){1|N<2>}	H(NC[5a]C[6a])	116.3360	0.000	1	116.3360	0.000	1	117.2159	3.197	14	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(NC[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN)	H(NC[5a]N)	N(C[5a]C[5a]N[5a])(NC[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN){2|N<2>}	H(NC[5a]N)	121.9200	0.000	1	121.9200	0.000	1	119.4551	12.197	10	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(NC[5a]H)(H)	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHN)	H(NC[5a]N)	N(C[5a]C[5a]N[5a])(NC[5a]H)(H)	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHN)	H(NC[5a]N)	114.3050	2.889	2	114.3050	8.348	2	119.4551	12.197	10	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHN)	H(NC[5a]N)	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHN){2|N<2>}	H(NC[5a]N)	120.3140	0.000	1	120.3140	0.000	1	119.4551	12.197	10	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN)	H(NC[5a]N)	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN){1|N<2>,1|N<3>}	H(NC[5a]N)	118.4250	0.000	1	118.4250	0.000	1	119.4551	12.197	10	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NHN)	H(NC[5a]N)	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NHN){1|N<2>,1|O<2>}	H(NC[5a]N)	123.3200	0.000	1	123.3200	0.000	1	119.4551	12.197	10	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	H(NC[5a]N)	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	H(NC[5a]N)	120.4905	2.663	4	120.4905	7.091	4	119.4551	12.197	10	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(NC[5a]H)(H)	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]2)(NC[5a]H)(H)	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(NHN){1|N<3>,2|N<2>}	H(NC[5a]N)	119.4968	1.720	4	119.4968	2.959	4	120.4944	3.074	7	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(NHH)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]2)(NHH)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN){1|C<3>}	H(NC[5a]N)	122.1920	0.000	1	122.1920	0.000	1	120.4944	3.074	7	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(NOO)(H)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]2)(NOO)(H)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHN){1|N<3>}	H(NC[5a]N)	121.8380	0.000	1	121.8380	0.000	1	120.4944	3.074	7	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(NOO)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]2)(NOO)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHN){1|C<4>}	H(NC[5a]N)	121.4440	0.000	1	121.4440	0.000	1	120.4944	3.074	7	116.3371	6.732	221	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5]C[5,6a]N[5])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NC[5]H)	H(NC[5a]C[5])	N(C[5]C[5,6a]N[5])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NC[5]H){1|N<3>}	H(NC[5a]C[5])	114.2410	0.605	2	114.2410	0.366	2	114.2410	0.366	2	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|H<1>,1|S<4>,4|C<3>}	H(NC[5a]C)	118.6245	0.588	2	118.6245	0.345	2	117.3737	20.087	6	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NCH)	H(NC[5a]C)	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5a]C)	116.1890	0.000	1	116.1890	0.000	1	117.3737	20.087	6	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCH)	H(NC[5a]C)	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCH){1|H<1>,2|C<3>}	H(NC[5a]C)	116.9060	9.745	2	116.9347	47.488	3	117.3737	20.087	6	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCH)	H(NC[5a]C)	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCH){3|C<3>}	H(NC[5a]C)	116.9920	0.000	1	116.9347	47.488	3	117.3737	20.087	6	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	119.4593	0.961	3	119.4593	0.924	3	117.5986	6.374	41	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(NCH){1|C<3>,1|H<1>}	H(NC[5a]C)	110.4220	0.000	1	110.4220	0.000	1	117.5986	6.374	41	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(NCH){1|H<1>,1|S<4>}	H(NC[5a]C)	117.6890	0.000	1	117.6890	0.000	1	117.5986	6.374	41	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	116.7205	2.020	2	116.7205	4.081	2	117.5986	6.374	41	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH){1|C<3>}	H(NC[5a]C)	118.2900	0.000	1	117.9210	0.272	2	117.5986	6.374	41	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH){1|H<1>}	H(NC[5a]C)	117.5520	0.000	1	117.9210	0.272	2	117.5986	6.374	41	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|H<1>}	H(NC[5a]C)	117.8118	1.977	4	117.8118	3.907	4	117.5986	6.374	41	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	118.1198	1.944	12	118.1198	3.779	12	117.5986	6.374	41	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CC[3]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CC[3]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|H<1>}	H(NC[5a]C)	112.9850	0.000	1	112.9850	0.000	1	117.5986	6.374	41	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CC[5]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CC[5]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	117.4840	0.000	1	117.4840	0.000	1	117.5986	6.374	41	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CC[5]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CC[5]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|H<1>}	H(NC[5a]C)	116.2930	0.000	1	116.2930	0.000	1	117.5986	6.374	41	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CC[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CC[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	114.8720	1.769	2	114.8720	3.130	2	117.5986	6.374	41	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CC[6]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CC[6]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	126.0960	0.000	1	126.0960	0.000	1	117.5986	6.374	41	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CC[6a]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CC[6a]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	118.4480	0.000	1	118.4480	0.000	1	117.5986	6.374	41	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	116.5230	0.000	1	116.5230	0.000	1	117.5986	6.374	41	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	117.3530	0.000	1	117.3530	0.000	1	117.5986	6.374	41	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH){1|C<4>,3|C<3>}	H(NC[5a]C)	117.0690	0.000	1	117.0690	0.000	1	117.5986	6.374	41	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NCH){1|C<4>}	H(NC[5a]C)	115.8910	0.000	1	115.8910	0.000	1	117.5986	6.374	41	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	116.6600	1.860	2	116.6600	3.458	2	117.5986	6.374	41	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CHO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CHO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	118.9470	0.000	1	118.9470	0.000	1	117.5986	6.374	41	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(COO)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(COO)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	117.6050	0.000	1	117.6050	0.000	1	117.5986	6.374	41	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(COO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(COO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	119.3270	0.000	1	119.3270	0.000	1	117.5986	6.374	41	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NCH){1|H<1>}	H(NC[5a]C)	116.6315	1.172	2	116.6315	1.373	2	117.5044	4.219	11	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(NCH){1|C<3>}	H(NC[5a]C)	117.8220	0.000	1	117.8220	0.000	1	117.5044	4.219	11	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(NCH){1|H<1>,2|N<2>}	H(NC[5a]C)	113.9530	0.000	1	113.9530	0.000	1	117.5044	4.219	11	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NCH){2|C<3>}	H(NC[5a]C)	121.5510	0.000	1	121.5510	0.000	1	117.5044	4.219	11	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(NCH){2|C<3>}	H(NC[5a]C)	115.5630	0.000	1	115.5630	0.000	1	117.5044	4.219	11	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NCH){1|C<4>}	H(NC[5a]C)	118.8097	0.505	3	118.8097	0.255	3	117.5044	4.219	11	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(COO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(COO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(NCH){4|C<3>}	H(NC[5a]C)	116.9835	0.518	2	116.9835	0.269	2	117.5044	4.219	11	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,6a]C[5a])(CCO)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a,6a]C[5a])(CCO)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|H<1>,4|C<3>}	H(NC[5a]C)	117.3540	0.000	1	117.3540	0.000	1	117.3540	0.000	1	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH){1|C<4>,2|C<3>}	H(NC[5a]C)	115.9700	0.000	1	115.9700	0.000	1	117.2804	4.516	20	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<2>,2|C<3>}	H(NC[5a]C)	118.8723	0.317	4	118.8723	0.101	4	117.2804	4.516	20	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<4>,2|C<3>}	H(NC[5a]C)	118.7950	0.000	1	118.7950	0.000	1	117.2804	4.516	20	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(NCH){2|C<3>,2|N<2>}	H(NC[5a]C)	112.5475	1.900	2	112.5475	3.610	2	117.2804	4.516	20	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<2>,2|C<3>}	H(NC[5a]C)	118.2884	0.911	5	118.2884	0.829	5	117.2804	4.516	20	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<4>,2|C<3>}	H(NC[5a]C)	117.5385	1.846	4	117.5385	3.407	4	117.2804	4.516	20	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CNS)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CNS)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<2>,2|C<3>}	H(NC[5a]C)	116.2210	0.588	3	116.2210	0.345	3	117.2804	4.516	20	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a]H)	H(NC[5a]2)	N(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a]H){1|N<2>,3|C<3>}	H(NC[5a]2)	118.7955	0.028	2	118.7955	0.001	2	118.3543	0.574	10	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[5a]H)	H(NC[5a]2)	N(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[5a]H){1|H<1>,1|N<2>,2|C<3>}	H(NC[5a]2)	119.0025	0.129	2	119.0037	0.012	4	118.3543	0.574	10	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[5a]H)	H(NC[5a]2)	N(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[5a]H){1|H<1>,1|N<3>,2|C<3>}	H(NC[5a]2)	119.0050	0.134	2	119.0037	0.012	4	118.3543	0.574	10	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[5a]H)	H(NC[5a]2)	N(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[5a]H){1|H<1>,1|N<3>,2|C<3>}	H(NC[5a]2)	117.4843	0.089	4	117.4843	0.008	4	118.3543	0.574	10	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NC[5a]H)	H(NC[5a]2)	N(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NC[5a]H){1|I<1>}	H(NC[5a]2)	114.9850	0.843	2	114.9850	0.710	2	114.9850	0.710	2	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[6]H)	H(NC[5a]C[6])	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[6]H){1|H<1>,1|N<2>,2|C<3>}	H(NC[5a]C[6])	117.2290	0.000	1	117.2290	0.000	1	115.9355	3.346	2	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[6]H)	H(NC[5a]C[6])	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[6]H){1|H<1>,1|N<2>,2|C<3>}	H(NC[5a]C[6])	114.6420	0.000	1	114.6420	0.000	1	115.9355	3.346	2	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(C[6]C[6]2)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC[6]H)	H(NC[5a]C[6])	N(C[5a]C[5a]2)(C[6]C[6]2)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC[6]H){1|C<3>,1|C<4>}	H(NC[5a]C[6])	120.2930	0.000	1	120.2930	0.000	1	120.2930	0.000	1	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6]-3:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC[6]H)	H(NC[5a]C[6])	N(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC[6]H){1|C<4>,2|C<3>}	H(NC[5a]C[6])	117.9950	0.000	1	117.9950	0.000	1	117.9950	0.000	1	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a,6a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(NC[6a]H){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	H(NC[5a]C[6a])	116.5860	0.000	1	116.5860	0.000	1	116.5860	0.000	1	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NC[6a]H){1|N<3>,2|H<1>,3|C<3>}	H(NC[5a]C[6a])	114.7820	0.000	1	110.4900	36.843	2	114.9349	13.267	12	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NC[6a]H){1|Ru<6>,1|H<1>,1|N<3>,3|C<3>}	H(NC[5a]C[6a])	106.1980	0.000	1	110.4900	36.843	2	114.9349	13.267	12	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NC[6a]H){2|C<3>,2|H<1>}	H(NC[5a]C[6a])	112.0270	0.000	1	112.0270	0.000	1	114.9349	13.267	12	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(NC[6a]H){1|N<2>,2|H<1>,3|C<3>}	H(NC[5a]C[6a])	113.3550	3.072	2	113.9133	5.653	3	114.9349	13.267	12	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(NC[6a]H){1|N<3>,2|H<1>,3|C<3>}	H(NC[5a]C[6a])	115.0300	0.000	1	113.9133	5.653	3	114.9349	13.267	12	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NC[6a]H){1|H<1>,2|C<3>}	H(NC[5a]C[6a])	115.6310	0.552	2	115.6310	0.304	2	114.9349	13.267	12	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6a]H){1|H<1>,3|C<3>}	H(NC[5a]C[6a])	118.3025	0.125	4	118.3025	0.016	4	114.9349	13.267	12	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:N[5a,6]-3:N-3:	N-3:	N(C[5a]C[5a,6a]N[5a,6])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a,6a]N[5a,6])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(NC[6a]H){1|N<3>,3|C<3>,3|F<1>}	H(NC[5a]C[6a])	114.5720	0.000	1	114.5720	0.000	1	114.5720	0.000	1	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[6a]H){1|H<1>,1|N<2>,2|C<3>}	H(NC[5a]C[6a])	117.2960	1.596	4	117.2960	2.547	4	117.0514	1.767	8	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ni)(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ni)(NC[6a]H){1|H<1>,1|N<2>,2|C<3>}	H(NC[5a]C[6a])	116.8067	1.191	4	116.8067	1.418	4	117.0514	1.767	8	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(NC[6a]H){1|B<4>,1|C<3>}	H(NC[5a]C[6a])	116.3970	1.390	2	116.3970	1.933	2	116.8702	2.764	5	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(NC[6a]H){1|H<1>}	H(NC[5a]C[6a])	116.0210	0.000	1	116.0210	0.000	1	116.8702	2.764	5	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]N)(C[5a]C[5a]O)(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]N)(C[5a]C[5a]O)(NC[6a]H){2|O<1>}	H(NC[5a]C[6a])	119.5490	0.000	1	119.5490	0.000	1	116.8702	2.764	5	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(C[6a]N[6a]2)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]2)(C[6a]N[6a]2)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC[6a]H){2|H<1>,2|N<2>}	H(NC[5a]C[6a])	115.9870	0.000	1	115.9870	0.000	1	116.8702	2.764	5	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NC[6a]H){1|H<1>,1|O<1>}	H(NC[5a]C[6a])	117.2415	1.272	2	117.2415	1.618	2	117.8073	4.158	4	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NC[6a]H){1|C<4>}	H(NC[5a]C[6a])	116.1850	0.000	1	116.1850	0.000	1	117.8073	4.158	4	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NC[6a]H){1|C<3>}	H(NC[5a]C[6a])	120.5610	0.000	1	120.5610	0.000	1	117.8073	4.158	4	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a,6]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(NC[6a]H){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	H(NC[5a]C[6a])	115.6570	0.000	1	115.6570	0.000	1	115.2910	0.268	2	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a,6]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(NC[6a]H){2|C<3>,2|H<1>}	H(NC[5a]C[6a])	114.9250	0.000	1	114.9250	0.000	1	115.2910	0.268	2	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NC[6a]H){4|C<3>}	H(NC[5a]C[6a])	117.2450	0.000	1	117.2450	0.000	1	117.6845	0.386	2	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NC[6a]H){1|H<1>,2|C<3>}	H(NC[5a]C[6a])	118.1240	0.000	1	118.1240	0.000	1	117.6845	0.386	2	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(NHH)(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHN)	H(NC[5a]N)	N(C[5a]C[5a]N[5a])(NHH)(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHN){1|C<4>}	H(NC[5a]N)	116.1100	0.000	1	116.1100	0.000	1	119.4112	6.869	4	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(NHS)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(NHN)	H(NC[5a]N)	N(C[5a]C[5a]N[5a])(NHS)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(NHN){2|C<3>}	H(NC[5a]N)	121.5180	0.008	2	121.5180	0.000	2	119.4112	6.869	4	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(NHN)	H(NC[5a]N)	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(NHN){1|C<4>}	H(NC[5a]N)	118.4990	0.000	1	118.4990	0.000	1	119.4112	6.869	4	117.2016	6.343	136	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-2:O[5a]-2:N-3:	N-3:	N(C[5a]N[5a]O[5a])(CH3)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]O[5a])(CH3)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(NCH){1|C<3>}	H(NC[5a]C)	119.2950	0.000	1	119.2950	0.000	1	119.2950	0.000	1	118.5751	1.463	31	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CCHH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CCHH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	118.0205	0.483	2	118.0205	0.233	2	118.6211	1.210	24	118.5751	1.463	31	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CCHH)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CCHH)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<4>}	H(NC[5a]C)	117.3420	0.000	1	117.3420	0.000	1	118.6211	1.210	24	118.5751	1.463	31	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CCHN)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CCHN)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	H(NC[5a]C)	117.6430	0.648	3	117.6430	0.420	3	118.6211	1.210	24	118.5751	1.463	31	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	119.6040	0.000	1	119.6040	0.000	1	118.6211	1.210	24	118.5751	1.463	31	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	117.9090	0.000	1	118.4160	0.199	3	118.6211	1.210	24	118.5751	1.463	31	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	H(NC[5a]C)	118.6695	0.114	2	118.4160	0.199	3	118.6211	1.210	24	118.5751	1.463	31	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]HN)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]HN)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|H<1>}	H(NC[5a]C)	120.1205	0.834	2	120.1205	0.695	2	118.6211	1.210	24	118.5751	1.463	31	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	119.0940	0.000	1	119.0940	0.000	1	118.6211	1.210	24	118.5751	1.463	31	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	118.9450	0.000	1	118.9450	0.000	1	118.6211	1.210	24	118.5751	1.463	31	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	H(NC[5a]C)	119.8817	1.058	4	119.8817	1.120	4	118.6211	1.210	24	118.5751	1.463	31	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]N[6]H)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]N[6]H)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|H<1>}	H(NC[5a]C)	118.6620	0.000	1	118.6620	0.000	1	118.6211	1.210	24	118.5751	1.463	31	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CH3)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CH3)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	H(NC[5a]C)	118.5690	0.000	1	118.5690	0.000	1	118.6211	1.210	24	118.5751	1.463	31	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CH3)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CH3)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<4>}	H(NC[5a]C)	117.1340	0.000	1	117.1340	0.000	1	118.6211	1.210	24	118.5751	1.463	31	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CHHN)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CHHN)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	H(NC[5a]C)	118.0475	0.784	2	118.0475	0.615	2	118.6211	1.210	24	118.5751	1.463	31	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CHPP)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CHPP)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	H(NC[5a]C)	117.4750	0.000	1	117.4750	0.000	1	118.6211	1.210	24	118.5751	1.463	31	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:C[5]-4:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(C[5]C[5]2H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H)	H(NC[5a]C[5])	N(C[5a]N[5a]S[5a])(C[5]C[5]2H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H){1|C<4>,1|H<1>}	H(NC[5a]C[5])	120.2450	0.000	1	120.2450	0.000	1	120.2450	0.000	1	118.5751	1.463	31	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:C[6]-4:H-1:	N[5a]-2:O[5a]-2:N-3:	N-3:	N(C[5a]N[5a]O[5a])(C[6]C[6]2H)(H)	C[5a](N[5a]C[5a])(O[5a]N[5a])(NC[6]H)	H(NC[5a]C[6])	N(C[5a]N[5a]O[5a])(C[6]C[6]2H)(H)	C[5a](N[5a]C[5a])(O[5a]N[5a])(NC[6]H){1|C<3>}	H(NC[5a]C[6])	118.3840	0.000	1	118.3840	0.000	1	118.3840	0.000	1	118.5751	1.463	31	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:C[6]-4:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(C[6]C[6]2H)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6]H)	H(NC[5a]C[6])	N(C[5a]N[5a]S[5a])(C[6]C[6]2H)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6]H){1|C<3>}	H(NC[5a]C[6])	115.0390	0.000	1	115.0390	0.000	1	115.0390	0.000	1	118.5751	1.463	31	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:S-4:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(SC[6a]OO)(H)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHS)	H(NC[5a]S)	N(C[5a]N[5a]2)(SC[6a]OO)(H)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHS){2|C<3>}	H(NC[5a]S)	118.5010	0.030	2	118.5010	0.001	2	118.5010	0.001	2	118.5751	1.463	31	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:S-4:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(SC[6a]OO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHS)	H(NC[5a]S)	N(C[5a]N[5a]S[5a])(SC[6a]OO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHS){2|H<1>}	H(NC[5a]S)	118.9570	0.000	1	118.9570	0.000	1	118.9570	0.000	1	118.5751	1.463	31	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(NCH){1|N<2>,3|C<3>}	H(NC[5a]C)	115.2540	0.000	1	115.2540	0.000	1	116.9443	11.346	15	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NCH){2|N<2>}	H(NC[5a]C)	117.8770	0.000	1	117.8770	0.000	1	116.9443	11.346	15	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NCH){2|H<1>}	H(NC[5a]C)	121.2560	0.000	1	121.2560	0.000	1	116.9443	11.346	15	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NCH){1|N<2>,1|O<2>}	H(NC[5a]C)	118.1890	0.000	1	118.1890	0.000	1	116.9443	11.346	15	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	H(NC[5a]C)	116.2253	3.875	7	116.2253	15.019	7	116.9443	11.346	15	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NCH){1|N<3>,1|P<4>}	H(NC[5a]C)	116.3995	4.720	2	116.3995	22.278	2	116.9443	11.346	15	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CH3)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CH3)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(NCH){1|C<3>,1|N<2>}	H(NC[5a]C)	114.6490	0.000	1	114.6490	0.000	1	116.9443	11.346	15	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CH3)(H)	C[5a](C[5a]N[5a]C)(N[5a]S[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CH3)(H)	C[5a](C[5a]N[5a]C)(N[5a]S[5a])(NCH)	H(NC[5a]C)	120.5640	0.000	1	120.5640	0.000	1	116.9443	11.346	15	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(CC3)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]O[5a])(CC3)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NCH){2|C<3>}	H(NC[5a]C)	114.8460	2.864	2	114.8460	8.201	2	114.8710	2.960	5	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(CC3)(H)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]O[5a])(CC3)(H)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NCH){1|C<3>}	H(NC[5a]C)	116.4450	0.000	1	116.4450	0.000	1	114.8710	2.960	5	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(CCHH)(H)	C[5a](C[5a]C[5a]C[5])(O[5a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]O[5a])(CCHH)(H)	C[5a](C[5a]C[5a]C[5])(O[5a]N[5a])(NCH){1|N<3>,3|C<3>}	H(NC[5a]C)	114.1090	0.000	2	114.1090	0.000	2	114.8710	2.960	5	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(CCCH)(H)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]S[5a])(CCCH)(H)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	116.5430	0.000	1	116.5430	0.000	1	117.6427	1.181	3	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(CCCH)(H)	C[5a](C[5a]C[5a]C)(S[5a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]S[5a])(CCCH)(H)	C[5a](C[5a]C[5a]C)(S[5a]N[5a])(NCH){1|H<1>,1|O<1>}	H(NC[5a]C)	117.6690	0.000	1	117.6690	0.000	1	117.6427	1.181	3	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(CCHH)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]S[5a])(CCHH)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	118.7160	0.000	1	118.7160	0.000	1	117.6427	1.181	3	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a,6a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a,6a]N[5a])(CCHH)(H)	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a,6a]N[5a])(CCHH)(H)	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(NCH){1|C<4>,2|C<3>}	H(NC[5a]C)	117.3280	0.000	1	117.3280	0.000	1	118.6230	3.354	2	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a,6a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a,6a]N[5a])(CC[6a]HH)(H)	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a,6a]N[5a])(CC[6a]HH)(H)	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(NCH){3|C<3>}	H(NC[5a]C)	119.9180	0.000	1	119.9180	0.000	1	118.6230	3.354	2	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CCCH)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CCCH)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	120.0510	0.000	1	120.0510	0.000	1	117.7730	11.885	6	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CCHH)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CCHH)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	119.2050	0.000	1	119.2050	0.000	1	117.7730	11.885	6	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CC[5a]HH)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CC[5a]HH)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH){1|C<3>,1|N<3>}	H(NC[5a]C)	111.9250	0.000	1	111.9250	0.000	1	117.7730	11.885	6	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CC[6a]HH)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CC[6a]HH)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH){1|C<3>,1|N<3>}	H(NC[5a]C)	121.6770	0.000	1	121.6770	0.000	1	117.7730	11.885	6	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CC[6a]HH)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CC[6a]HH)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	116.1200	0.000	1	116.1200	0.000	1	117.7730	11.885	6	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CH3)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CH3)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NCH)	H(NC[5a]C)	117.6600	0.000	1	117.6600	0.000	1	117.7730	11.885	6	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C[5]-4:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(C[5]C[5]2H)(H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(NC[5]H)	H(NC[5a]C[5])	N(C[5a]N[5a]2)(C[5]C[5]2H)(H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(NC[5]H){4|C<3>}	H(NC[5a]C[5])	117.0820	0.911	2	117.0820	0.829	2	117.0820	0.829	2	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C[6]-4:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(C[6]C[6]2H)(H)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(NC[6]H)	H(NC[5a]C[6])	N(C[5a]C[5a]S[5a])(C[6]C[6]2H)(H)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(NC[6]H){1|C<2>,1|N<2>,1|N<3>,1|O<2>}	H(NC[5a]C[6])	115.3500	0.000	1	115.3500	0.000	1	116.5545	2.902	2	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C[6]-4:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(C[6]C[6]2H)(H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NC[6]H)	H(NC[5a]C[6])	N(C[5a]C[5a]S[5a])(C[6]C[6]2H)(H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NC[6]H){1|C<3>}	H(NC[5a]C[6])	117.7590	0.000	1	117.7590	0.000	1	116.5545	2.902	2	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C[6]-4:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(NC[6]H)	H(NC[5a]C[6])	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(NC[6]H){3|C<3>}	H(NC[5a]C[6])	119.4580	0.000	1	119.4580	0.000	1	118.0187	9.388	3	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C[6]-4:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	C[5a](N[5a]N[5a]C[6])(N[5a]N[5a])(NC[6]H)	H(NC[5a]C[6])	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	C[5a](N[5a]N[5a]C[6])(N[5a]N[5a])(NC[6]H){1|H<1>,2|C<4>}	H(NC[5a]C[6])	120.0980	0.000	1	120.0980	0.000	1	118.0187	9.388	3	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C[6]-4:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC[6]H)	H(NC[5a]C[6])	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC[6]H){1|C<3>}	H(NC[5a]C[6])	114.5000	0.000	1	114.5000	0.000	1	118.0187	9.388	3	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:N-4:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(NH3)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]2)(NH3)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN){1|H<1>}	H(NC[5a]N)	115.0510	0.000	1	115.0510	0.000	1	115.0510	0.000	1	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:S-4:H-1:	C[5a,6a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a,6a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHS)	H(NC[5a]S)	N(C[5a]C[5a,6a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHS){1|C<4>,1|O<2>,2|C<3>}	H(NC[5a]S)	118.7360	0.000	1	118.7360	0.000	1	118.7360	0.000	1	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NHS)	H(NC[5a]S)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NHS){4|C<3>}	H(NC[5a]S)	117.5610	0.000	1	117.5610	0.000	1	118.1634	0.423	17	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHS)	H(NC[5a]S)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHS){1|C<4>}	H(NC[5a]S)	118.2010	0.652	16	118.2010	0.426	16	118.1634	0.423	17	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NHS)	H(NC[5a]S)	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NHS){1|C<4>}	H(NC[5a]S)	117.9930	0.000	1	117.9930	0.000	1	117.9930	0.000	1	117.3658	5.692	58	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a,6]-3:N[5,5a]-3:N-3:	N-3:	N(C[5a]C[5a,6]N[5,5a])(CC3)(H)	C[5a](C[5a,6]N[5a,6]C[6])(N[5,5a]C[5,5a]C[5])(NCH)	H(NC[5a]C)	N(C[5a]C[5a,6]N[5,5a])(CC3)(H)	C[5a](C[5a,6]N[5a,6]C[6])(N[5,5a]C[5,5a]C[5])(NCH){1|C<4>,1|O<2>,1|S<2>,2|C<3>,2|H<1>}	H(NC[5a]C)	119.8500	0.000	1	119.8500	0.000	1	119.8500	0.000	1	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CC3)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CC3)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|C<4>,1|H<1>,4|C<3>}	H(NC[5a]C)	109.5170	0.000	1	109.5170	0.000	1	117.1097	20.406	13	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CC3)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CC3)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(NCH){1|H<1>,3|C<3>}	H(NC[5a]C)	120.5120	0.675	3	120.5120	0.455	3	117.1097	20.406	13	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CC3)(H)	C[5a](C[5a]C[5a]Si)(C[5a]N[5a]N)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CC3)(H)	C[5a](C[5a]C[5a]Si)(C[5a]N[5a]N)(NCH){1|C<3>,1|H<1>}	H(NC[5a]C)	119.6405	0.190	2	119.6405	0.036	2	117.1097	20.406	13	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CCHH)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CCHH)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(NCH){1|C<3>}	H(NC[5a]C)	111.8385	0.500	2	111.8385	0.250	2	117.1097	20.406	13	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CCHH)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CCHH)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCH){1|Ni<4>,1|C<3>}	H(NC[5a]C)	117.8090	0.000	1	117.8090	0.000	1	117.1097	20.406	13	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CCHH)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CCHH)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH){3|C<3>}	H(NC[5a]C)	110.2680	0.000	1	110.2680	0.000	1	117.1097	20.406	13	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CCHH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CCHH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	121.9530	0.000	1	121.9530	0.000	1	117.1097	20.406	13	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CC[6a]HH)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CC[6a]HH)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|C<3>}	H(NC[5a]C)	117.8730	0.000	1	117.8730	0.000	1	117.1097	20.406	13	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CH3)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CH3)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH){3|C<3>}	H(NC[5a]C)	120.5120	0.000	1	120.5120	0.000	1	117.1097	20.406	13	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(NCH){1|C<4>,3|C<3>}	H(NC[5a]C)	119.8340	0.000	1	119.8340	0.000	1	117.7522	18.933	10	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(NCH){1|C<4>,3|C<3>}	H(NC[5a]C)	109.9950	0.000	1	109.9950	0.000	1	117.7522	18.933	10	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(NCH){1|H<1>,5|C<3>}	H(NC[5a]C)	119.5420	0.000	1	119.5420	0.000	1	117.7522	18.933	10	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NCH){1|C<3>}	H(NC[5a]C)	120.7920	0.000	1	120.7920	0.000	1	117.7522	18.933	10	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CCHN)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CCHN)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NCH){1|C<3>}	H(NC[5a]C)	120.3170	0.443	2	120.3170	0.196	2	117.7522	18.933	10	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(NCH){4|C<3>}	H(NC[5a]C)	120.9510	0.564	2	120.9510	0.318	2	117.7522	18.933	10	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCH){1|C<2>,1|H<1>}	H(NC[5a]C)	112.4115	1.504	2	112.4115	2.262	2	117.7522	18.933	10	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	N[5a,6]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,6]C[5a])(CCHH)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(NCH)	H(NC[5a]C)	N(C[5a]N[5a,6]C[5a])(CCHH)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(NCH){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	H(NC[5a]C)	116.2500	0.000	1	116.2500	0.000	1	118.2916	1.433	5	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	N[5a,6]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,6]C[5a])(CCHH)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NCH)	H(NC[5a]C)	N(C[5a]N[5a,6]C[5a])(CCHH)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(NC[5a]C)	118.8020	0.418	4	118.8020	0.174	4	118.2916	1.433	5	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	N[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|H<1>,1|N<2>,3|C<3>}	H(NC[5a]C)	120.0150	0.000	1	117.3977	16.200	3	112.1571	120.653	4	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	N[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|H<1>,4|C<3>}	H(NC[5a]C)	116.0890	4.704	2	117.3977	16.200	3	112.1571	120.653	4	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	N[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,6a]C[5a])(CCHH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a,6a]C[5a])(CCHH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(NCH){5|C<3>}	H(NC[5a]C)	96.4355	0.000	1	96.4355	0.000	1	112.1571	120.653	4	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NCH){4|C<3>}	H(NC[5a]C)	114.2780	0.000	1	114.2780	0.000	1	116.9390	12.103	10	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NCH){1|H<1>,3|C<3>}	H(NC[5a]C)	119.4767	1.211	3	119.5228	0.739	5	116.9390	12.103	10	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NCH){1|Si<4>,1|H<1>,2|C<3>}	H(NC[5a]C)	119.5920	0.095	2	119.5228	0.739	5	116.9390	12.103	10	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH){1|C<3>,1|C<4>,1|N<2>}	H(NC[5a]C)	114.1800	0.000	1	114.1800	0.000	1	116.9390	12.103	10	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<4>,2|C<3>}	H(NC[5a]C)	112.2290	3.137	2	112.2290	9.839	2	116.9390	12.103	10	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CN[5a]HH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CN[5a]HH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<4>,2|C<3>}	H(NC[5a]C)	118.8600	0.000	1	118.8600	0.000	1	116.9390	12.103	10	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]N[5a]2)(CCCH)(H)	C[5a](N[5a]B[5a]C[6a])(N[5a]C[5a]C)(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CCCH)(H)	C[5a](N[5a]B[5a]C[6a])(N[5a]C[5a]C)(NCH){1|N<2>,2|C<3>,2|C<4>}	H(NC[5a]C)	112.1740	0.000	1	112.1740	0.000	1	112.1740	0.000	1	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C[5]-4:H-1:	C[5a,6a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5]N)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cd)(NC[5]H)	H(NC[5a]C[5])	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5]N)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cd)(NC[5]H){1|H<1>,1|N<2>,2|C<3>}	H(NC[5a]C[5])	115.1080	4.521	2	115.1080	20.442	2	115.1080	20.442	2	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C[6]-4:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NC[6]H)	H(NC[5a]C[6])	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NC[6]H){1|C<3>,1|C<4>,1|N<2>}	H(NC[5a]C[6])	112.3590	0.000	1	112.3590	0.000	1	112.3590	0.000	1	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	C[5a,6]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6]N[5a])(SC[6a]OO)(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHS)	H(NC[5a]S)	N(C[5a]C[5a,6]N[5a])(SC[6a]OO)(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHS){1|C<4>,1|N<4>,2|H<1>}	H(NC[5a]S)	116.6580	0.000	1	116.6580	0.000	1	116.6580	0.000	1	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHS)	H(NC[5a]S)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHS){1|H<1>,2|C<3>}	H(NC[5a]S)	118.4910	2.613	2	118.4910	6.830	2	116.7523	12.484	3	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHS)	H(NC[5a]S)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHS){1|C<3>,1|H<1>,1|N<2>}	H(NC[5a]S)	113.2750	0.000	1	113.2750	0.000	1	116.7523	12.484	3	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(NHS)	H(NC[5a]S)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(NHS){1|C<4>,4|C<3>}	H(NC[5a]S)	118.4300	0.000	1	118.4300	0.000	1	119.2154	1.764	7	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(NHS)	H(NC[5a]S)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(NHS){1|C<3>,1|C<4>,1|S<2>}	H(NC[5a]S)	120.1210	0.000	1	120.1210	0.000	1	119.2154	1.764	7	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHS)	H(NC[5a]S)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHS){1|C<3>,1|C<4>}	H(NC[5a]S)	119.1914	1.512	5	119.1914	2.286	5	119.2154	1.764	7	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NHS)	H(NC[5a]S)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NHS){2|C<3>}	H(NC[5a]S)	120.2230	0.856	2	120.2230	0.732	2	117.8869	14.438	7	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS)	H(NC[5a]S)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS){4|C<3>}	H(NC[5a]S)	109.7630	0.000	1	109.7630	0.000	1	117.8869	14.438	7	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS)	H(NC[5a]S)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS){2|C<3>}	H(NC[5a]S)	116.8130	0.000	1	116.8130	0.000	1	117.8869	14.438	7	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C)(NHS)	H(NC[5a]S)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C)(NHS){4|C<3>}	H(NC[5a]S)	118.9630	0.000	1	118.9630	0.000	1	117.8869	14.438	7	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(NHS)	H(NC[5a]S)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(NHS){3|C<3>}	H(NC[5a]S)	119.6115	0.852	2	119.6115	0.726	2	117.8869	14.438	7	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHS)	H(NC[5a]S)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHS){1|C<2>,2|C<3>}	H(NC[5a]S)	119.1020	0.027	2	119.1020	0.001	2	119.1020	0.001	2	117.1471	18.942	67	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP2_SP-NON_SP2	N	C[5a]	H	4:3:1:	3:2:3:	3:	C[5]-4:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5]C[5,5]C[5]H)(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[5]H)	H(NC[5a]C[5])	N(C[5]C[5,5]C[5]H)(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[5]H){2|H<1>}	H(NC[5a]C[5])	115.7330	0.000	1	115.7330	0.000	1	115.7330	0.000	1	115.7330	0.000	1	118.0389	8.122	1766	118.0389	8.122	1766
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHH){1|C<3>,1|N<3>}	H(NC[5a]H)	118.6165	3.238	2	118.6165	10.484	2	115.2984	4.893	12	116.5794	13.249	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH){1|C<3>,1|H<1>}	H(NC[5a]H)	114.2820	1.205	2	114.3205	1.798	8	115.2984	4.893	12	116.5794	13.249	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH){1|C<4>,1|H<1>}	H(NC[5a]H)	114.7240	1.066	2	114.3205	1.798	8	115.2984	4.893	12	116.5794	13.249	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH){1|H<1>,1|N<3>}	H(NC[5a]H)	112.9870	1.885	2	114.3205	1.798	8	115.2984	4.893	12	116.5794	13.249	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH){2|H<1>}	H(NC[5a]H)	115.2890	0.826	2	114.3205	1.798	8	115.2984	4.893	12	116.5794	13.249	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]S[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]S[5a])(NHH){1|N<3>}	H(NC[5a]H)	115.8920	0.619	2	115.8920	0.384	2	115.2984	4.893	12	116.5794	13.249	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:O[5a]-2:N-3:	N-3:	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(NHH){1|C<3>}	H(NC[5a]H)	117.4935	2.083	4	117.9060	3.587	6	117.9060	3.587	6	116.5794	13.249	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:O[5a]-2:N-3:	N-3:	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(NHH){1|C<4>}	H(NC[5a]H)	118.7310	1.696	2	117.9060	3.587	6	117.9060	3.587	6	116.5794	13.249	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>}	H(NC[5a]H)	118.3695	4.748	6	118.3695	22.540	6	116.9162	19.629	22	116.5794	13.249	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	H(NC[5a]H)	112.8850	4.221	2	117.5094	11.479	10	116.9162	19.629	22	116.5794	13.249	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	H(NC[5a]H)	118.3243	2.285	4	117.5094	11.479	10	116.9162	19.629	22	116.5794	13.249	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|N<3>}	H(NC[5a]H)	120.1445	3.057	2	117.5094	11.479	10	116.9162	19.629	22	116.5794	13.249	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|C<4>}	H(NC[5a]H)	117.8690	0.953	2	117.5094	11.479	10	116.9162	19.629	22	116.5794	13.249	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<3>}	H(NC[5a]H)	113.2368	6.429	4	114.4743	28.844	6	116.9162	19.629	22	116.5794	13.249	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	2:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|H<1>,1|O<1>}	H(NC[5a]H)	116.9495	1.363	2	114.4743	28.844	6	116.9162	19.629	22	116.5794	13.249	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a,6a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHH){1|H<1>,3|C<3>}	H(NC[5a]H)	109.4870	0.440	2	109.4870	0.193	2	109.4870	0.193	2	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH){1|C<4>,1|H<1>}	H(NC[5a]H)	112.5930	1.779	2	112.5930	3.165	2	114.6165	14.239	26	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH){2|H<1>}	H(NC[5a]H)	117.5250	0.119	2	117.5250	0.014	2	114.6165	14.239	26	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(NHH){1|C<3>,1|H<1>}	H(NC[5a]H)	115.9130	2.721	2	115.9130	7.404	2	114.6165	14.239	26	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|N<3>}	H(NC[5a]H)	115.5310	1.215	2	115.5310	1.476	2	114.6165	14.239	26	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	H(NC[5a]H)	112.6220	4.925	8	112.6220	24.257	8	114.6165	14.239	26	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH){1|N<3>}	H(NC[5a]H)	119.5360	2.041	2	119.5360	4.164	2	114.6165	14.239	26	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	H(NC[5a]H)	114.6665	3.412	6	114.6665	11.643	6	114.6165	14.239	26	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHH)	H(NC[5a]H)	114.4295	1.131	2	114.4295	1.278	2	114.6165	14.239	26	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NHH){4|C<3>}	H(NC[5a]H)	116.8775	0.030	2	116.8775	0.001	2	116.8775	0.001	2	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NHH){2|C<4>}	H(NC[5a]H)	116.3830	0.102	2	116.3830	0.010	2	117.1720	5.493	6	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|C<4>}	H(NC[5a]H)	119.4300	0.812	2	117.5665	8.528	4	117.1720	5.493	6	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|C<4>}	H(NC[5a]H)	115.7030	3.322	2	117.5665	8.528	4	117.1720	5.493	6	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a,5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a,5a]N[5a])(H)2	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a,5a]N[5a])(H)2	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NHH){1|C<3>,1|N<3>}	H(NC[5a]H)	117.4480	0.345	2	117.4480	0.119	2	117.4480	0.119	2	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NHH){1|C<3>,1|H<1>}	H(NC[5a]H)	116.8625	2.009	6	116.8625	4.036	6	115.6538	8.623	42	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(NHH){1|C<4>,3|C<3>}	H(NC[5a]H)	116.1660	1.708	2	116.1660	2.919	2	115.6538	8.623	42	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NHH){1|C<3>,1|C<4>}	H(NC[5a]H)	112.4042	1.887	4	112.4042	3.559	4	115.6538	8.623	42	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<3>}	H(NC[5a]H)	115.9253	2.176	4	116.1775	5.116	8	115.6538	8.623	42	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<4>}	H(NC[5a]H)	116.0410	2.729	2	116.1775	5.116	8	115.6538	8.623	42	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|H<1>}	H(NC[5a]H)	116.8185	3.613	2	116.1775	5.116	8	115.6538	8.623	42	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(NHH){2|C<3>}	H(NC[5a]H)	117.2530	2.667	2	117.2530	7.114	2	115.6538	8.623	42	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHH){1|S<2>}	H(NC[5a]H)	109.4700	0.016	2	109.4700	0.000	2	115.6538	8.623	42	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NHH)	H(NC[5a]H)	117.1773	3.805	4	117.1773	14.477	4	115.6538	8.623	42	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(NHH){1|N<3>,2|C<3>}	H(NC[5a]H)	115.3985	2.262	2	115.3985	5.117	2	115.6538	8.623	42	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]Fe)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]Fe)(N[5a]N[5a])(NHH)	H(NC[5a]H)	111.2280	0.622	2	111.2280	0.387	2	115.6538	8.623	42	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH){1|C<3>}	H(NC[5a]H)	115.2875	0.824	2	116.1413	1.760	6	115.6538	8.623	42	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH){1|N<3>}	H(NC[5a]H)	116.5683	1.406	4	116.1413	1.760	6	115.6538	8.623	42	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHH)	H(NC[5a]H)	118.0510	2.912	2	118.0510	8.479	2	115.6538	8.623	42	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NHH)	H(NC[5a]H)	118.2785	0.019	2	118.2785	0.000	2	115.6538	8.623	42	115.3518	10.851	80	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NHH){2|C<3>,2|H<1>}	H(NC[5a]H)	117.0930	3.022	2	117.0930	9.134	2	116.0194	25.415	8	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|C<3>,1|C<4>,1|N<2>}	H(NC[5a]H)	119.8070	0.987	2	115.6615	33.139	6	116.0194	25.415	8	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|C<3>,1|N<2>,1|N<3>}	H(NC[5a]H)	113.1175	1.180	2	115.6615	33.139	6	116.0194	25.415	8	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|N<2>,2|C<3>}	H(NC[5a]H)	114.0600	10.530	2	115.6615	33.139	6	116.0194	25.415	8	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a,6a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a,6a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(NHH){1|N<3>,1|O<1>,3|C<3>}	H(NC[5a]H)	111.7100	3.639	2	111.7100	13.241	2	111.7100	13.241	2	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(NHH){2|C<3>}	H(NC[5a]H)	120.5780	2.936	2	120.5780	8.620	2	116.1912	9.468	14	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH){1|C<3>,1|C<4>}	H(NC[5a]H)	117.8305	4.542	2	117.8305	20.627	2	116.1912	9.468	14	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NHH)	H(NC[5a]H)	113.6785	0.477	2	113.6785	0.228	2	116.1912	9.468	14	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]H)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]H)(NHH){1|C<3>}	H(NC[5a]H)	112.8195	0.210	2	112.8195	0.044	2	116.1912	9.468	14	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]H)2(NHH)	H(NC[5a]H)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]H)2(NHH){1|C<3>}	H(NC[5a]H)	115.9585	3.589	2	115.9585	12.878	2	116.1912	9.468	14	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]N)2(NHH)	H(NC[5a]H)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]N)2(NHH){1|C<4>}	H(NC[5a]H)	116.2368	0.671	4	116.2368	0.450	4	116.1912	9.468	14	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(NHH){5|C<3>}	H(NC[5a]H)	114.7117	3.655	4	114.7117	13.357	4	115.2456	7.339	24	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(NHH){1|C<4>,2|C<3>}	H(NC[5a]H)	111.1230	2.676	2	111.1230	7.159	2	115.2456	7.339	24	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH){1|C<4>}	H(NC[5a]H)	114.4688	1.145	4	114.4688	1.312	4	115.2456	7.339	24	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH){1|H<1>,1|O<1>}	H(NC[5a]H)	117.3270	2.459	4	117.3270	6.046	4	115.2456	7.339	24	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(NHH){1|C<3>}	H(NC[5a]H)	117.4555	0.339	2	117.4555	0.115	2	115.2456	7.339	24	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NHH){1|H<1>}	H(NC[5a]H)	114.3282	1.243	6	114.3282	1.545	6	115.2456	7.339	24	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]N)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]N)(NHH){1|H<1>}	H(NC[5a]H)	118.3695	1.566	2	118.3695	2.453	2	115.2456	7.339	24	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5,5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]N[5,5a]N[5a])(H)2	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH)	H(NC[5a]H)	N(C[5a]N[5,5a]N[5a])(H)2	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH){1|C<3>,1|N<3>}	H(NC[5a]H)	114.8798	3.189	4	114.8798	10.169	4	114.8798	10.169	4	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a,6]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,6]C[5a])(H)2	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]N[5a,6]C[5a])(H)2	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(NHH){1|C<4>,2|C<3>,2|H<1>}	H(NC[5a]H)	109.1165	0.155	2	109.1165	0.024	2	109.1165	0.024	2	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a,6a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]N[5a,6a]N[5a])(H)2	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a]H)(NHH)	H(NC[5a]H)	N(C[5a]N[5a,6a]N[5a])(H)2	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a]H)(NHH){1|C<3>,1|N<2>}	H(NC[5a]H)	117.0295	1.559	4	117.0295	2.430	4	117.0295	2.430	4	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(NHH){1|H<1>,2|C<3>}	H(NC[5a]H)	117.4900	4.540	2	117.4900	20.608	2	114.5594	14.134	24	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|C<4>,2|C<3>}	H(NC[5a]H)	111.2690	5.250	2	115.0545	18.961	6	114.5594	14.134	24	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|H<1>,2|C<3>}	H(NC[5a]H)	116.9472	2.844	4	115.0545	18.961	6	114.5594	14.134	24	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){1|C<2>,2|C<3>}	H(NC[5a]H)	116.1580	4.303	2	113.8809	12.301	12	114.5594	14.134	24	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){1|C<3>,1|C<4>,1|N<2>}	H(NC[5a]H)	116.4675	5.807	2	113.8809	12.301	12	114.5594	14.134	24	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){1|C<4>,2|C<3>}	H(NC[5a]H)	113.8592	1.613	6	113.8809	12.301	12	114.5594	14.134	24	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){3|C<3>}	H(NC[5a]H)	109.0825	0.511	2	113.8809	12.301	12	114.5594	14.134	24	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N[5])(NHH)	H(NC[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N[5])(NHH){2|C<4>,3|C<3>}	H(NC[5a]H)	114.3870	4.085	4	114.3870	16.689	4	114.5594	14.134	24	115.1152	12.180	82	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:2:1:	2:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	H(NC[5a]N)	117.4523	1.112	3	117.4523	1.237	3	118.6312	3.488	5	118.6312	3.488	5	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:2:1:	2:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	H(NC[5a]N)	119.6730	0.000	1	120.3995	1.056	2	118.6312	3.488	5	118.6312	3.488	5	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:2:1:	2:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<4>,1|H<1>}	H(NC[5a]N)	121.1260	0.000	1	120.3995	1.056	2	118.6312	3.488	5	118.6312	3.488	5	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(NHH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]S[5a])(NHH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	H(NC[5a]N)	117.4480	0.000	1	117.4480	0.000	1	117.4480	0.000	1	117.4480	0.000	1	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(COO)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(COO)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	115.8350	0.000	1	115.8350	0.000	1	115.8350	0.000	1	113.2160	3.457	35	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(C[5]C[5]2)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[5]H)	H(NC[5a]C[5])	N(C[5a]N[5a]2)(C[5]C[5]2)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[5]H)	H(NC[5a]C[5])	114.7500	0.000	1	114.7500	0.000	1	114.7500	0.000	1	113.2160	3.457	35	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|H<1>,1|N<3>}	H(NC[5a]C[6a])	112.4830	0.000	1	111.1890	3.349	2	111.1890	3.349	2	113.2160	3.457	35	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){2|C<4>}	H(NC[5a]C[6a])	109.8950	0.000	1	111.1890	3.349	2	111.1890	3.349	2	113.2160	3.457	35	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){1|C<4>,1|H<1>}	H(NC[5a]C[6a])	113.0606	1.610	30	113.0606	2.593	30	113.0606	2.593	30	113.2160	3.457	35	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHN)	H(NC[5a]N)	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHN){2|N<2>}	H(NC[5a]N)	117.7780	0.000	1	117.7780	0.000	1	117.7780	0.000	1	113.2160	3.457	35	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CNS)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CNS)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	H(NC[5a]C)	115.6350	0.000	1	115.6350	0.000	1	115.6350	0.000	1	114.5475	0.646	4	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a,6a,6a]-3:C[5a,6a]-3:N-3:	N-3:	N(C[5a]C[5a,6a,6a]C[5a,6a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a,6a]N[5a,6a,6a]B[3x6a])(C[5a,6a]C[5a,6a]C[6a])(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a,6a,6a]C[5a,6a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a,6a]N[5a,6a,6a]B[3x6a])(C[5a,6a]C[5a,6a]C[6a])(NC[6a]H){1|B<4>,1|H<1>,1|N<3>,4|C<3>}	H(NC[5a]C[6a])	113.7020	0.000	1	113.7020	0.000	1	113.7020	0.000	1	114.5475	0.646	4	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(NC[6a]H){1|H<1>}	H(NC[5a]C[6a])	114.5040	0.000	1	114.5040	0.000	1	114.5040	0.000	1	114.5475	0.646	4	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]N[6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NC[6a]H)	H(NC[5a]C[6a])	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]N[6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NC[6a]H){1|H<1>,2|C<3>}	H(NC[5a]C[6a])	114.3490	0.000	1	114.3490	0.000	1	114.3490	0.000	1	114.5475	0.646	4	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CCHH)(H)	C[5a](N[5a]C[5a])(N[5a]O[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CCHH)(H)	C[5a](N[5a]C[5a])(N[5a]O[5a])(NCH){1|N<3>}	H(NC[5a]C)	116.0150	0.000	1	116.0150	0.000	1	116.0150	0.000	1	113.1826	6.597	5	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-2:O[5a]-2:N-3:	N-3:	N(C[5a]N[5a]O[5a])(CC[6a]HP)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]O[5a])(CC[6a]HP)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(NCH){1|C<3>}	H(NC[5a]C)	110.6235	1.429	2	110.6235	2.042	2	110.6235	2.042	2	113.1826	6.597	5	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5a]N[5a]S[5a])(CCHN)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CCHN)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	H(NC[5a]C)	114.8790	0.000	1	114.8790	0.000	1	114.8790	0.000	1	113.1826	6.597	5	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:N-4:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(NH3)(H)	C[5a](N[5a]N[5a])2(NHN)	H(NC[5a]N)	N(C[5a]N[5a]2)(NH3)(H)	C[5a](N[5a]N[5a])2(NHN){1|H<1>}	H(NC[5a]N)	113.7720	0.000	1	113.7720	0.000	1	113.7720	0.000	1	113.1826	6.597	5	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	H(NC[5a]C)	112.6850	0.000	1	112.6850	0.000	1	112.6850	0.000	1	114.6223	8.139	21	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CC3)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CC3)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(NCH){2|C<3>}	H(NC[5a]C)	113.0160	0.000	1	113.0160	0.000	1	113.3923	18.301	3	114.6223	8.139	21	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CCHH)(H)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CCHH)(H)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(NCH){1|C<3>}	H(NC[5a]C)	109.3150	0.000	1	109.3150	0.000	1	113.3923	18.301	3	114.6223	8.139	21	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(CH3)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a]2)(CH3)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH){2|C<3>}	H(NC[5a]C)	117.8460	0.000	1	117.8460	0.000	1	113.3923	18.301	3	114.6223	8.139	21	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C[6]-4:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC[6]H)	H(NC[5a]C[6])	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC[6]H){2|C<3>}	H(NC[5a]C[6])	115.8185	5.942	2	115.8185	35.305	2	115.2937	18.479	3	114.6223	8.139	21	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C[6]-4:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(NC[6]H)	H(NC[5a]C[6])	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(NC[6]H){3|C<3>}	H(NC[5a]C[6])	114.2440	0.000	1	114.2440	0.000	1	115.2937	18.479	3	114.6223	8.139	21	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:N-4:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(NH3)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	H(NC[5a]N)	N(C[5a]N[5a]2)(NH3)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	H(NC[5a]N)	115.8430	1.711	3	115.8430	2.926	3	115.8430	2.926	3	114.6223	8.139	21	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHS)	H(NC[5a]S)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHS){1|C<4>}	H(NC[5a]S)	113.7958	2.850	6	113.7958	8.120	6	113.7958	8.120	6	114.6223	8.139	21	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NHS)	H(NC[5a]S)	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NHS){2|C<3>}	H(NC[5a]S)	117.6560	0.000	1	117.6560	0.000	1	115.6042	4.932	5	114.6223	8.139	21	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NHS)	H(NC[5a]S)	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NHS){1|C<4>}	H(NC[5a]S)	115.0913	2.196	4	115.0913	4.821	4	115.6042	4.932	5	114.6223	8.139	21	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a,5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,5a]C[5a])(CC3)(H)	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]N)(NCH)	H(NC[5a]C)	N(C[5a]C[5a,5a]C[5a])(CC3)(H)	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]N)(NCH){2|C<3>,2|C<4>}	H(NC[5a]C)	111.7840	0.000	1	111.7840	0.000	1	111.7840	0.000	1	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a,6]-3:N[5,5a]-3:N-3:	N-3:	N(C[5a]C[5a,6]N[5,5a])(CC3)(H)	C[5a](C[5a,6]N[5a,6]C[6])(N[5,5a]C[5,5a]C[5])(NCH)	H(NC[5a]C)	N(C[5a]C[5a,6]N[5,5a])(CC3)(H)	C[5a](C[5a,6]N[5a,6]C[6])(N[5,5a]C[5,5a]C[5])(NCH){1|S<2>,2|C<3>,2|C<4>,2|H<1>}	H(NC[5a]C)	110.5170	0.000	1	110.5170	0.000	1	110.5170	0.000	1	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(CC3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a,6a]C[5a])(CC3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(NCH){1|H<1>,1|S<2>,3|C<3>}	H(NC[5a]C)	116.4370	0.000	1	116.4370	0.000	1	116.4370	0.000	1	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CCHH)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CCHH)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH){3|C<3>}	H(NC[5a]C)	111.5020	0.000	1	111.5020	0.000	1	108.2355	15.283	4	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CC[6a]HH)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CC[6a]HH)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH){3|C<3>}	H(NC[5a]C)	109.2580	0.000	1	109.2580	0.000	1	108.2355	15.283	4	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(CH3)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]2)(CH3)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH){3|C<3>}	H(NC[5a]C)	106.0910	4.994	2	106.0910	24.936	2	108.2355	15.283	4	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(NCH){1|H<1>,5|C<3>}	H(NC[5a]C)	106.5970	0.000	1	106.5970	0.000	1	108.0765	1.766	4	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CH3)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[5])(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CH3)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[5])(NCH){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	H(NC[5a]C)	108.5697	1.091	3	108.5697	1.189	3	108.0765	1.766	4	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	N[5a,5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,5a]C[5a])(CC3)(H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a,5a]C[5a])(CC3)(H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(NCH){1|N<3>,4|C<3>}	H(NC[5a]C)	104.7620	0.000	1	104.7620	0.000	1	104.7620	0.000	1	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	N[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|C<4>,4|C<3>}	H(NC[5a]C)	112.9900	0.000	1	111.5215	4.313	2	111.4423	1.909	4	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	N[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|H<1>,4|C<3>}	H(NC[5a]C)	110.0530	0.000	1	111.5215	4.313	2	111.4423	1.909	4	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	N[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NCH)	H(NC[5a]C)	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NCH){1|H<1>,2|C<3>}	H(NC[5a]C)	112.1960	0.000	1	112.1960	0.000	1	111.4423	1.909	4	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	N[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,6a]C[5a])(CCHH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	H(NC[5a]C)	N(C[5a]N[5a,6a]C[5a])(CCHH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|Br<1>,4|C<3>}	H(NC[5a]C)	110.5300	0.000	1	110.5300	0.000	1	111.4423	1.909	4	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CC[6a]CH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC[6a]CH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NCH){1|C<4>,2|C<3>}	H(NC[5a]C)	112.2375	2.925	2	112.2375	8.557	2	112.8290	9.517	6	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<4>,2|C<3>}	H(NC[5a]C)	113.1248	3.558	4	113.1248	12.659	4	112.8290	9.517	6	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C[6]-4:H-1:	C[5a,5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,5a]C[5a])(C[6]C[6]2H)(H)	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]N)(NC[6]H)	H(NC[5a]C[6])	N(C[5a]C[5a,5a]C[5a])(C[6]C[6]2H)(H)	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]N)(NC[6]H){2|C<3>,2|C<4>}	H(NC[5a]C[6])	107.0090	0.000	1	107.0090	0.000	1	107.0090	0.000	1	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C[6]-4:H-1:	N[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,6a]C[5a])(C[6]C[6]2H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6]H)	H(NC[5a]C[6])	N(C[5a]N[5a,6a]C[5a])(C[6]C[6]2H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6]H){1|H<1>,4|C<3>}	H(NC[5a]C[6])	111.5250	0.000	1	111.5250	0.000	1	111.5250	0.000	1	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(NHS)	H(NC[5a]S)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(NHS){2|C<3>,2|H<1>}	H(NC[5a]S)	112.2240	0.000	2	112.2240	0.000	2	111.7422	0.445	4	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHS)	H(NC[5a]S)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHS){1|H<1>,2|C<3>}	H(NC[5a]S)	111.2605	0.637	2	111.2605	0.406	2	111.7422	0.445	4	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS)	H(NC[5a]S)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS){1|C<3>}	H(NC[5a]S)	112.3190	0.000	1	109.6745	13.987	2	113.7852	32.165	5	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS)	H(NC[5a]S)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS){1|H<1>}	H(NC[5a]S)	107.0300	0.000	1	109.6745	13.987	2	113.7852	32.165	5	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHS)	H(NC[5a]S)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHS){1|C<2>,3|C<3>}	H(NC[5a]S)	120.0350	0.000	1	120.0350	0.000	1	113.7852	32.165	5	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHS)	H(NC[5a]S)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHS){1|H<1>,2|C<3>}	H(NC[5a]S)	119.2360	0.000	1	119.2360	0.000	1	113.7852	32.165	5	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(NHS)	H(NC[5a]S)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(NHS){2|C<3>}	H(NC[5a]S)	110.3060	0.000	1	110.3060	0.000	1	113.7852	32.165	5	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NHS)	H(NC[5a]S)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NHS){1|S<2>,3|C<3>}	H(NC[5a]S)	120.0770	0.000	1	120.0770	0.000	1	115.7014	26.488	7	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS)	H(NC[5a]S)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS){4|C<3>}	H(NC[5a]S)	116.8560	5.368	3	116.8560	28.816	3	115.7014	26.488	7	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(NHS)	H(NC[5a]S)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(NHS){1|N<2>,5|C<3>}	H(NC[5a]S)	119.2850	0.000	1	119.2850	0.000	1	115.7014	26.488	7	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS)	H(NC[5a]S)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS){2|C<3>}	H(NC[5a]S)	109.8020	0.000	1	109.8020	0.000	1	115.7014	26.488	7	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NHS)	H(NC[5a]S)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NHS){2|C<3>}	H(NC[5a]S)	110.1780	0.000	1	110.1780	0.000	1	115.7014	26.488	7	111.8957	18.670	40	114.7315	13.062	314	114.7315	13.062	314
956	727	951	0:SP3_SP-NON_SP2	N	C[5a]	H	4:3:1:	2:2:3:	3:	C[5]-4:C[5a]-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:	N(C[5]C[5,6a]O[5]H)(C[5a]N[5a]S[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H)	H(NC[5a]C[5])	N(C[5]C[5,6a]O[5]H)(C[5a]N[5a]S[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H){2|H<1>}	H(NC[5a]C[5])	114.7730	0.000	1	114.7730	0.000	1	114.7730	0.000	1	114.7730	0.000	1	114.7315	13.062	314	114.7315	13.062	314
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:3:4:	3:2:3:	3:4:1:1:	C[5a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-2:N-3:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(NC[6a]S)	S(NC[5a]C[6a])(CH3)(O)2	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(NC[6a]S){3|C<3>}	S(NC[5a]C[6a])(CH3)(O)2	115.2000	0.000	1	115.2000	0.000	1	115.2000	0.000	1	116.4150	2.952	2	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:3:4:	3:2:3:	3:4:1:1:	C[5a]-3:C[6a]-3:S-4:	C[5a]-3:O[5a]-2:N-3:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SCOO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NC[6a]S)	S(NC[5a]C[6a])(CH3)(O)2	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SCOO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NC[6a]S){1|C<3>,1|C<4>}	S(NC[5a]C[6a])(CH3)(O)2	117.6300	0.000	1	117.6300	0.000	1	117.6300	0.000	1	116.4150	2.952	2	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NC[6a]S)	S(C[6a]C[6a]2)(NC[5a]C[6a])(O)2	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NC[6a]S){4|C<3>}	S(C[6a]C[6a]2)(NC[5a]C[6a])(O)2	115.9430	0.000	1	115.9430	0.000	1	115.9430	0.000	1	115.9430	0.000	1	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[6a]S)	S(NC[5a]C[6a])(CH3)(O)2	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[6a]S){1|C<4>,3|C<3>}	S(NC[5a]C[6a])(CH3)(O)2	119.1610	0.000	1	119.1610	0.000	1	119.1610	0.000	1	119.1610	0.000	1	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:1:	2:2:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	N[5a]-2:N[5a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]N[5a]2)(SC[6a]OO)(H)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]N[5a]2)(SC[6a]OO)(H)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHS){2|C<3>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	123.0515	0.033	2	123.0515	0.001	2	123.0515	0.001	2	122.7373	0.297	3	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:1:	2:2:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]N[5a]S[5a])(SC[6a]OO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]N[5a]S[5a])(SC[6a]OO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHS){2|H<1>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	122.1090	0.000	1	122.1090	0.000	1	122.1090	0.000	1	122.7373	0.297	3	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:1:	3:2:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a,6a]-3:N[5a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a,6a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a,6a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHS){1|C<4>,1|O<2>,2|C<3>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	124.2060	0.000	1	124.2060	0.000	1	124.2060	0.000	1	123.6840	1.853	19	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:1:	3:2:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NHS){4|C<3>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	124.8200	0.000	1	124.8200	0.000	1	123.5213	1.724	17	123.6840	1.853	19	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:1:	3:2:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHS){1|C<4>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	123.4401	1.311	16	123.4401	1.720	16	123.5213	1.724	17	123.6840	1.853	19	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:1:	3:2:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:O[5a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NHS){1|C<4>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	125.9280	0.000	1	125.9280	0.000	1	125.9280	0.000	1	123.6840	1.853	19	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a,6]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a,6]N[5a])(SC[6a]OO)(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHS)	S(C[6a]C[6a,6a]C[6a])(NC[5a]H)(O)2	N(C[5a]C[5a,6]N[5a])(SC[6a]OO)(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHS){1|C<4>,1|N<4>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(NC[5a]H)(O)2	124.7910	0.000	1	124.7910	0.000	1	124.7910	0.000	1	121.6245	4.450	20	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	118.5135	1.220	2	118.5135	1.488	2	119.6660	4.729	3	121.6245	4.450	20	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHS){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	121.9710	0.000	1	121.9710	0.000	1	119.6660	4.729	3	121.6245	4.450	20	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(NHS){1|C<4>,4|C<3>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	123.1750	0.000	1	123.1750	0.000	1	122.0357	2.346	7	121.6245	4.450	20	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(NHS){1|C<3>,1|C<4>,1|S<2>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	119.7960	0.000	1	119.7960	0.000	1	122.0357	2.346	7	121.6245	4.450	20	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHS)	S(C[6a]C[6a,6a]C[6a])(NC[5a]H)(O)2	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHS){1|C<3>,1|C<4>}	S(C[6a]C[6a,6a]C[6a])(NC[5a]H)(O)2	121.2850	0.000	1	121.2850	0.000	1	122.0357	2.346	7	121.6245	4.450	20	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHS){1|C<3>,1|C<4>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	122.4985	1.454	4	122.4985	2.114	4	122.0357	2.346	7	121.6245	4.450	20	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NHS){2|C<3>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	119.6415	1.744	2	119.6415	3.043	2	121.5601	6.372	7	121.6245	4.450	20	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS){4|C<3>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	121.7260	0.000	1	121.7260	0.000	1	121.5601	6.372	7	121.6245	4.450	20	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS){2|C<3>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	126.3530	0.000	1	126.3530	0.000	1	121.5601	6.372	7	121.6245	4.450	20	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C)(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C)(NHS){4|C<3>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	122.0610	0.000	1	122.0610	0.000	1	121.5601	6.372	7	121.6245	4.450	20	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(NHS){3|C<3>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	120.7490	1.806	2	120.7490	3.261	2	121.5601	6.372	7	121.6245	4.450	20	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	N[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHS){1|C<2>,2|C<3>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	121.7650	0.008	2	121.7650	0.000	2	121.7650	0.000	2	121.6245	4.450	20	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:3:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	117.2675	0.687	2	117.2675	0.471	2	117.2675	0.471	2	117.4320	0.317	3	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:3:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:C-3:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	117.7610	0.000	1	117.7610	0.000	1	117.7610	0.000	1	117.4320	0.317	3	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	2:2:3:	3:3:1:1:	C[5a]-3:S-4:S-4:	N[5a]-2:S[5a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]N[5a]S[5a])(SC[6a]OO)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NSS)	S(C[6a]C[6a]2)(NC[5a]S)(O)2	N(C[5a]N[5a]S[5a])(SC[6a]OO)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NSS){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[5a]S)(O)2	117.5865	0.456	4	117.5865	0.208	4	117.5865	0.208	4	117.5865	0.208	4	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:2:3:	3:3:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:N[5a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NCS){1|C<4>,2|C<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	118.0820	0.000	1	118.0820	0.000	1	118.0820	0.000	1	118.5972	0.089	5	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:2:3:	3:3:1:1:	C[5a]-3:S-4:S-4:	C[5a]-3:O[5a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]O[5a])(SC[6a]OO)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NSS)	S(C[6a]C[6a]2)(NC[5a]S)(O)2	N(C[5a]C[5a]O[5a])(SC[6a]OO)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NSS){2|H<1>}	S(C[6a]C[6a]2)(NC[5a]S)(O)2	118.6560	0.016	2	118.6560	0.000	2	118.6560	0.000	2	118.5972	0.089	5	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:2:3:	3:3:1:1:	C[5a]-3:S-4:S-4:	C[5a]-3:S[5a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]S[5a])(SC[6a]OO)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NSS)	S(C[6a]C[6a]2)(NC[5a]S)(O)2	N(C[5a]C[5a]S[5a])(SC[6a]OO)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NSS){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[5a]S)(O)2	118.7960	0.052	2	118.7960	0.003	2	118.7960	0.003	2	118.5972	0.089	5	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:2:3:	3:4:1:1:	C[5a]-3:C-4:S-4:	C[5a]-3:O[5a]-2:N-3:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]O[5a])(CCHH)(SCOO)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(NCS)	S(NC[5a]C)(CH3)(O)2	N(C[5a]C[5a]O[5a])(CCHH)(SCOO)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(NCS){2|C<3>,2|C<4>}	S(NC[5a]C)(CH3)(O)2	117.0890	0.065	2	117.0890	0.004	2	117.8207	1.608	3	117.6530	0.695	9	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:2:3:	3:4:1:1:	C[5a]-3:C-4:S-4:	C[5a]-3:O[5a]-2:N-3:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]O[5a])(CCHH)(SCOO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NCS)	S(NC[5a]C)(CF3)(O)2	N(C[5a]C[5a]O[5a])(CCHH)(SCOO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NCS){1|C<4>,1|H<1>}	S(NC[5a]C)(CF3)(O)2	119.2840	0.000	1	119.2840	0.000	1	117.8207	1.608	3	117.6530	0.695	9	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:2:3:	3:4:1:1:	C[5a]-3:C[6]-4:S-4:	C[5a]-3:O[5a]-2:N-3:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]O[5a])(C[6]C[6]2H)(SCOO)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(NC[6]S)	S(NC[5a]C[6])(CH3)(O)2	N(C[5a]C[5a]O[5a])(C[6]C[6]2H)(SCOO)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(NC[6]S){2|C<3>,2|C<4>}	S(NC[5a]C[6])(CH3)(O)2	117.6420	0.641	2	117.6420	0.410	2	117.6420	0.410	2	117.6530	0.695	9	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:2:3:	3:4:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:N[5a]-2:N-3:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]N[5a])(SCOO)(CH3)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NCS)	S(NC[5a]C)(CH3)(O)2	N(C[5a]C[5a]N[5a])(SCOO)(CH3)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NCS){1|H<1>,3|C<3>}	S(NC[5a]C)(CH3)(O)2	116.8540	0.000	1	116.8540	0.000	1	116.8540	0.000	1	117.6530	0.695	9	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:2:3:	3:4:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:O[5a]-2:N-3:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(NCS)	S(NC[5a]C)(CH3)(O)2	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(NCS){2|C<3>,2|C<4>}	S(NC[5a]C)(CH3)(O)2	118.0390	0.841	2	118.0390	0.708	2	117.7590	0.589	3	117.6530	0.695	9	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:2:3:	3:4:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:O[5a]-2:N-3:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NCS)	S(NC[5a]C)(CH3)(O)2	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NCS){3|C<3>}	S(NC[5a]C)(CH3)(O)2	117.1990	0.000	1	117.1990	0.000	1	117.7590	0.589	3	117.6530	0.695	9	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:C-4:S-4:	C[5a,6a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(SC[6a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(SC[6a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	118.0470	2.946	2	118.0470	8.678	2	118.0470	8.678	2	118.1571	1.705	28	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:C-4:S-4:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS){2|H<1>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	116.5940	0.000	1	116.5940	0.000	1	116.5940	0.000	1	118.1571	1.705	28	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:C-4:	C[5a,6a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	118.4483	0.422	3	118.4483	0.178	3	118.9793	1.246	4	118.1571	1.705	28	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:C-4:	C[5a,6a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CC[3]HH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CC[3]HH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	120.5720	0.000	1	120.5720	0.000	1	118.9793	1.246	4	118.1571	1.705	28	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS){2|H<1>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	116.9710	0.000	1	116.9710	0.000	1	117.8965	1.369	11	118.1571	1.705	28	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	118.1455	1.286	2	118.1455	1.654	2	117.8965	1.369	11	118.1571	1.705	28	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	118.8660	0.000	1	118.8660	0.000	1	117.8965	1.369	11	118.1571	1.705	28	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NCS){2|C<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	116.5670	0.000	1	116.5670	0.000	1	117.8965	1.369	11	118.1571	1.705	28	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NCS){1|N<3>,3|C<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	118.5030	0.974	2	118.5030	0.949	2	117.8965	1.369	11	118.1571	1.705	28	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]C)(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]C)(NCS){1|C<3>,1|N<2>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	118.9220	0.000	1	118.9220	0.000	1	117.8965	1.369	11	118.1571	1.705	28	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS){1|C<3>,1|N<2>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	118.3005	0.433	2	117.4130	2.457	3	117.8965	1.369	11	118.1571	1.705	28	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	115.6380	0.000	1	117.4130	2.457	3	117.8965	1.369	11	118.1571	1.705	28	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:S-4:	C[5a,6a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NSS)	S(C[6a]C[6a]2)(NC[5a]S)(O)2	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NSS){1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[5a]S)(O)2	118.7915	0.586	2	118.7915	0.344	2	118.4783	0.736	4	118.1571	1.705	28	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:S-4:	C[5a,6a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NSS)	S(C[6a]C[6a]2)(NC[5a]S)(O)2	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NSS){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NC[5a]S)(O)2	118.1650	1.213	2	118.1650	1.472	2	118.4783	0.736	4	118.1571	1.705	28	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:S-4:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NSS)	S(C[6a]C[6a]2)(NC[5a]S)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NSS){2|C<3>}	S(C[6a]C[6a]2)(NC[5a]S)(O)2	117.0465	0.913	2	117.0465	0.833	2	117.0465	0.833	2	118.1571	1.705	28	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:S-4:	N[5a,6a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]N[5a,6a]C[5a])(SC[6a]OO)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NSS)	S(C[6a]C[6a]2)(NC[5a]S)(O)2	N(C[5a]N[5a,6a]C[5a])(SC[6a]OO)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NSS){1|H<1>,4|C<3>}	S(C[6a]C[6a]2)(NC[5a]S)(O)2	118.7313	1.501	4	118.7313	2.254	4	118.7313	2.254	4	118.1571	1.705	28	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:4:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:N[5a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]N[5a])(SCOO)(CH3)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(NCS)	S(NC[5a]C)(CH3)(O)2	N(C[5a]C[5a]N[5a])(SCOO)(CH3)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(NCS){2|C<3>}	S(NC[5a]C)(CH3)(O)2	117.6170	0.000	1	117.6170	0.000	1	117.6170	0.000	1	118.2100	1.526	4	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:4:1:1:	C[5a]-3:S-4:S-4:	C[5a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]2)(SCOO)2	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(NSS)	S(NC[5a]S)(CH3)(O)2	N(C[5a]C[5a]2)(SCOO)2	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(NSS){1|C<3>,1|S<2>}	S(NC[5a]S)(CH3)(O)2	119.2295	0.241	2	119.2295	0.058	2	119.2295	0.058	2	118.2100	1.526	4	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP2_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:4:1:1:	C[5a]-3:S-4:S-4:	N[5a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]N[5a])(SCOO)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NSS)	S(NC[5a]S)(CH3)(O)2	N(C[5a]C[5a]N[5a])(SCOO)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NSS){1|C<2>,2|C<3>}	S(NC[5a]S)(CH3)(O)2	116.7640	0.000	1	116.7640	0.000	1	116.7640	0.000	1	118.2100	1.526	4	119.9432	7.809	99	119.9432	7.809	99
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:3:4:	3:2:3:	3:4:1:1:	C[5a]-3:C[6a]-3:S-4:	C[5a]-3:O[5a]-2:N-3:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SCOO)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(NC[6a]S)	S(NC[5a]C[6a])(CH3)(O)2	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SCOO)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(NC[6a]S){2|C<3>,2|C<4>}	S(NC[5a]C[6a])(CH3)(O)2	116.7660	0.636	2	116.7660	0.405	2	116.7660	0.405	2	116.7660	0.405	2	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC[6a]S)	S(NC[5a]C[6a])(CH3)(O)2	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC[6a]S){1|C<3>,1|H<1>}	S(NC[5a]C[6a])(CH3)(O)2	117.5890	0.000	1	117.5890	0.000	1	117.5890	0.000	1	117.5890	0.000	1	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:1:	3:2:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHS){1|C<4>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	123.3485	1.635	6	123.3485	2.673	6	123.3485	2.673	6	121.6721	5.661	11	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:1:	3:2:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:O[5a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NHS){2|C<3>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	119.7710	0.000	1	119.7710	0.000	1	119.6604	1.536	5	121.6721	5.661	11	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:1:	3:2:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:O[5a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NHS){1|C<4>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	119.6328	1.429	4	119.6328	2.043	4	119.6604	1.536	5	121.6721	5.661	11	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(NHS){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	123.7810	0.000	2	123.7810	0.000	2	120.8275	11.851	4	121.2218	8.996	16	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	117.8740	0.812	2	117.8740	0.659	2	120.8275	11.851	4	121.2218	8.996	16	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS){1|C<3>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	127.2290	0.000	1	126.0395	2.830	2	122.0202	15.930	5	121.2218	8.996	16	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS){1|H<1>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	124.8500	0.000	1	126.0395	2.830	2	122.0202	15.930	5	121.2218	8.996	16	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHS){1|C<2>,3|C<3>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	120.1100	0.000	1	120.1100	0.000	1	122.0202	15.930	5	121.2218	8.996	16	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	117.2020	0.000	1	117.2020	0.000	1	122.0202	15.930	5	121.2218	8.996	16	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(NHS){2|C<3>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	120.7100	0.000	1	120.7100	0.000	1	122.0202	15.930	5	121.2218	8.996	16	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NHS){1|S<2>,3|C<3>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	118.7580	0.000	1	118.7580	0.000	1	120.8767	5.170	7	121.2218	8.996	16	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS){4|C<3>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	120.0913	2.140	3	120.0913	4.580	3	120.8767	5.170	7	121.2218	8.996	16	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(NHS){1|N<2>,5|C<3>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	124.7310	0.000	1	124.7310	0.000	1	120.8767	5.170	7	121.2218	8.996	16	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS){2|C<3>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	121.6750	0.000	1	121.6750	0.000	1	120.8767	5.170	7	121.2218	8.996	16	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:H-1:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NHS)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NHS){2|C<3>}	S(C[6a]C[6a]2)(NC[5a]H)(O)2	120.6990	0.000	1	120.6990	0.000	1	120.8767	5.170	7	121.2218	8.996	16	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:3:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	118.1640	0.000	1	118.1640	0.000	1	118.1640	0.000	1	118.0110	0.047	2	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:3:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:C-3:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	117.8580	0.000	1	117.8580	0.000	1	117.8580	0.000	1	118.0110	0.047	2	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:4:	3:2:3:	3:3:1:1:	C[5a]-3:C-4:S-4:	C[5a]-3:N[5a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NCS){1|C<4>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	114.7610	0.000	1	114.7610	0.000	1	115.3235	0.633	2	116.3703	3.327	6	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:4:	3:2:3:	3:3:1:1:	C[5a]-3:C-4:S-4:	C[5a]-3:N[5a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(NCS){1|C<4>,2|C<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	115.8860	0.000	1	115.8860	0.000	1	115.3235	0.633	2	116.3703	3.327	6	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:4:	3:2:3:	3:3:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:N[5a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NCS){4|C<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	117.2850	0.000	1	117.2850	0.000	1	116.6700	0.756	2	116.3703	3.327	6	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:4:	3:2:3:	3:3:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:N[5a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NCS){4|C<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	116.0550	0.000	1	116.0550	0.000	1	116.6700	0.756	2	116.3703	3.327	6	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:4:	3:2:3:	3:3:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:O[5a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]O[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]O[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NCS){2|C<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	114.6930	0.000	1	114.6930	0.000	1	117.1175	11.756	2	116.3703	3.327	6	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:4:	3:2:3:	3:3:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:O[5a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]O[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]O[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(NCS){1|C<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	119.5420	0.000	1	119.5420	0.000	1	117.1175	11.756	2	116.3703	3.327	6	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:4:	3:2:3:	3:4:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:O[5a]-2:N-3:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NCS)	S(NC[5a]C)(CH3)(O)2	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NCS){3|C<3>}	S(NC[5a]C)(CH3)(O)2	117.0390	0.000	1	117.0390	0.000	1	117.0390	0.000	1	117.0390	0.000	1	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:C-4:S-4:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]2)(CC[6a]HH)(SC[6a]OO)	C[5a](C[5a]N[5a]H)2(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]2)(CC[6a]HH)(SC[6a]OO)	C[5a](C[5a]N[5a]H)2(NCS){1|C<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	117.7330	0.000	1	117.7330	0.000	1	117.7330	0.000	1	117.5467	1.789	9	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[6]-4:S-4:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC[6]S)	S(C[6a]C[6a]2)(NC[5a]C[6])(O)2	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC[6]S){2|H<1>}	S(C[6a]C[6a]2)(NC[5a]C[6])(O)2	116.2600	0.000	1	116.2600	0.000	1	116.2600	0.000	1	117.5467	1.789	9	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS){2|H<1>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	116.0730	0.000	1	116.0730	0.000	1	117.7039	2.075	7	117.5467	1.789	9	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NCS){1|N<3>,3|C<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	118.5410	0.000	1	118.5410	0.000	1	117.7039	2.075	7	117.5467	1.789	9	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS){1|C<3>,1|N<2>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	116.8355	0.394	2	116.8010	0.081	3	117.7039	2.075	7	117.5467	1.789	9	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	116.7320	0.000	1	116.8010	0.081	3	117.7039	2.075	7	117.5467	1.789	9	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(NCS){2|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	119.0370	0.000	1	119.0370	0.000	1	117.7039	2.075	7	117.5467	1.789	9	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5a]-3:S-4:C-4:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NCS)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NCS){4|C<3>}	S(C[6a]C[6a]2)(NC[5a]C)(O)2	119.8730	0.000	1	119.8730	0.000	1	117.7039	2.075	7	117.5467	1.789	9	119.4921	9.407	49	119.4921	9.407	49
956	727	952	0:SP3_SP2_SP3	N	C[5a]	S	3:4:4:	3:3:3:	3:4:1:1:	C[5a]-3:C-4:S-4:	C[5a]-3:N[5a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SCOO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS)	S(NC[5a]C)(CCHH)(O)2	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SCOO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS){2|H<1>}	S(NC[5a]C)(CCHH)(O)2	116.8460	0.000	1	116.8460	0.000	1	116.8460	0.000	1	116.8460	0.000	1	119.4921	9.407	49	119.4921	9.407	49
956	727	956	0:SP2_SP2_SP2	N	C[5a]	N	3:3:1:	2:2:3:	3:1:1:	C[5a]-3:N-3:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:O-1:O-1:	N(C[5a]N[5a]2)(NOO)(H)	C[5a](N[5a]N[5a])2(NHN)	N(NC[5a]H)(O)2	N(C[5a]N[5a]2)(NOO)(H)	C[5a](N[5a]N[5a])2(NHN){1|C<4>}	N(NC[5a]H)(O)2	123.1690	0.000	1	123.1690	0.000	1	123.1690	0.000	1	123.1690	0.000	1	119.1760	10.330	30	119.1760	10.330	30
956	727	956	0:SP2_SP2_SP2	N	C[5a]	N	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:N-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C-3:N-3:H-1:	N(C[5a]N[5a]S[5a])(NCH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	N(CC[6a]O)(NC[5a]H)(H)	N(C[5a]N[5a]S[5a])(NCH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	N(CC[6a]O)(NC[5a]H)(H)	117.3370	0.000	1	117.3370	0.000	1	117.3370	0.000	1	117.3370	0.000	1	119.1760	10.330	30	119.1760	10.330	30
956	727	956	0:SP2_SP2_SP2	N	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHN)	N(NC[5a]H)(O)2	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHN){2|N<2>}	N(NC[5a]H)(O)2	123.3580	0.000	1	123.3580	0.000	1	123.1710	0.282	7	122.4132	5.388	9	119.1760	10.330	30	119.1760	10.330	30
956	727	956	0:SP2_SP2_SP2	N	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN)	N(NC[5a]H)(O)2	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN){1|N<2>,1|N<3>}	N(NC[5a]H)(O)2	123.1510	0.000	1	123.1510	0.000	1	123.1710	0.282	7	122.4132	5.388	9	119.1760	10.330	30	119.1760	10.330	30
956	727	956	0:SP2_SP2_SP2	N	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NHN)	N(NC[5a]H)(O)2	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NHN){1|N<2>,1|O<2>}	N(NC[5a]H)(O)2	123.8390	0.000	1	123.8390	0.000	1	123.1710	0.282	7	122.4132	5.388	9	119.1760	10.330	30	119.1760	10.330	30
956	727	956	0:SP2_SP2_SP2	N	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	N(NC[5a]H)(O)2	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	N(NC[5a]H)(O)2	122.9622	0.587	4	122.9622	0.345	4	123.1710	0.282	7	122.4132	5.388	9	119.1760	10.330	30	119.1760	10.330	30
956	727	956	0:SP2_SP2_SP2	N	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:O-1:O-1:	N(C[5a]N[5a]2)(NOO)(H)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHN)	N(NC[5a]H)(O)2	N(C[5a]N[5a]2)(NOO)(H)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHN){1|N<3>}	N(NC[5a]H)(O)2	116.3460	0.000	1	116.3460	0.000	1	119.7610	23.324	2	122.4132	5.388	9	119.1760	10.330	30	119.1760	10.330	30
956	727	956	0:SP2_SP2_SP2	N	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:O-1:O-1:	N(C[5a]N[5a]2)(NOO)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHN)	N(NC[5a]H)(O)2	N(C[5a]N[5a]2)(NOO)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHN){1|C<4>}	N(NC[5a]H)(O)2	123.1760	0.000	1	123.1760	0.000	1	119.7610	23.324	2	122.4132	5.388	9	119.1760	10.330	30	119.1760	10.330	30
956	727	956	0:SP2_SP2_SP2	N	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-3:H-1:	N(C[5a]C[5a]N[5a])(NC[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN)	N(C[5a]C[5a]N[5a])(NC[5a]H)(H)	N(C[5a]C[5a]N[5a])(NC[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN){2|N<2>}	N(C[5a]C[5a]N[5a])(NC[5a]H)(H)	118.3800	0.000	1	118.3800	0.000	1	117.7687	0.280	3	116.7849	1.805	7	119.1760	10.330	30	119.1760	10.330	30
956	727	956	0:SP2_SP2_SP2	N	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-3:H-1:	N(C[5a]C[5a]N[5a])(NC[5a]H)(H)	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHN)	N(C[5a]C[5a]N[5a])(NC[5a]H)(H)	N(C[5a]C[5a]N[5a])(NC[5a]H)(H)	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHN)	N(C[5a]C[5a]N[5a])(NC[5a]H)(H)	117.4630	0.013	2	117.4630	0.000	2	117.7687	0.280	3	116.7849	1.805	7	119.1760	10.330	30	119.1760	10.330	30
956	727	956	0:SP2_SP2_SP2	N	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:H-1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-3:H-1:	N(C[5a]N[5a]2)(NC[5a]H)(H)	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(NHN)	N(C[5a]N[5a]2)(NC[5a]H)(H)	N(C[5a]N[5a]2)(NC[5a]H)(H)	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(NHN){1|N<3>,2|N<2>}	N(C[5a]N[5a]2)(NC[5a]H)(H)	116.0470	1.315	4	116.0470	1.730	4	116.0470	1.730	4	116.7849	1.805	7	119.1760	10.330	30	119.1760	10.330	30
956	727	956	0:SP2_SP2_SP2	N	C[5a]	N	3:3:1:	3:3:3:	3:1:1:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(NHN)	N(NC[5a]H)(O)2	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(NHN){1|C<4>}	N(NC[5a]H)(O)2	122.5110	0.000	1	122.5110	0.000	1	122.5110	0.000	1	122.5110	0.000	1	119.1760	10.330	30	119.1760	10.330	30
956	727	956	0:SP2_SP2_SP2	N	C[5a]	N	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C-3:N-3:	C[5a]-3:S[5a]-2:N-3:	N-3:C-3:H-1:	N(C[5a]C[5a]S[5a])(COO)(NCH)	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(NCN)	N(NC[5a]C)(COO)(H)	N(C[5a]C[5a]S[5a])(COO)(NCH)	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(NCN){1|N<3>,3|C<3>}	N(NC[5a]C)(COO)(H)	119.0100	0.000	1	119.0100	0.000	1	119.0100	0.000	1	119.0100	0.000	1	119.1760	10.330	30	119.1760	10.330	30
956	727	956	0:SP2_SP2_SP2	N	C[5a]	N	3:4:3:	2:2:3:	3:1:1:	C[5a]-3:C-4:N-3:	N[5a]-2:S[5a]-2:N-3:	N-3:O-1:O-1:	N(C[5a]N[5a]S[5a])(CH3)(NOO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCN)	N(NC[5a]C)(O)2	N(C[5a]N[5a]S[5a])(CH3)(NOO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCN){2|H<1>}	N(NC[5a]C)(O)2	120.7610	0.229	2	120.7610	0.052	2	120.7610	0.052	2	120.7610	0.052	2	119.1760	10.330	30	119.1760	10.330	30
956	727	956	0:SP2_SP2_SP2	N	C[5a]	N	3:4:3:	3:2:3:	3:1:1:	C[5a]-3:C-4:N-3:	C[5a]-3:N[5a]-2:N-3:	N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(CCHH)(NOO)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NCN)	N(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(CCHH)(NOO)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NCN){2|N<2>}	N(NC[5a]C)(O)2	117.0470	0.000	1	117.0470	0.000	1	117.7436	0.239	5	117.3933	0.927	6	119.1760	10.330	30	119.1760	10.330	30
956	727	956	0:SP2_SP2_SP2	N	C[5a]	N	3:4:3:	3:2:3:	3:1:1:	C[5a]-3:C-4:N-3:	C[5a]-3:N[5a]-2:N-3:	N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(CHHN)(NOO)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCN)	N(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(CHHN)(NOO)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCN)	N(NC[5a]C)(O)2	118.0855	0.425	2	118.0855	0.181	2	117.7436	0.239	5	117.3933	0.927	6	119.1760	10.330	30	119.1760	10.330	30
956	727	956	0:SP2_SP2_SP2	N	C[5a]	N	3:4:3:	3:2:3:	3:1:1:	C[5a]-3:C-4:N-3:	C[5a]-3:N[5a]-2:N-3:	N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(CHHN)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	N(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(CHHN)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	N(NC[5a]C)(O)2	117.7500	0.236	2	117.7500	0.056	2	117.7436	0.239	5	117.3933	0.927	6	119.1760	10.330	30	119.1760	10.330	30
956	727	956	0:SP2_SP2_SP2	N	C[5a]	N	3:4:3:	3:2:3:	3:1:1:	C[5a]-3:C-4:N-3:	N[5a]-3:N[5a]-2:N-3:	N-3:O-1:O-1:	N(C[5a]N[5a]2)(CCCH)(NOO)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NCN)	N(NC[5a]C)(O)2	N(C[5a]N[5a]2)(CCCH)(NOO)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NCN)	N(NC[5a]C)(O)2	115.6420	0.000	1	115.6420	0.000	1	115.6420	0.000	1	117.3933	0.927	6	119.1760	10.330	30	119.1760	10.330	30
956	727	956	0:SP2_SP2_SP2	N	C[5a]	N	3:4:3:	3:2:3:	3:4:4:	C[5a]-3:Si-4:N-3:	C[5a]-3:N[5a]-2:N-3:	N-3:Si-4:Si-4:	N(C[5a]C[5a]N[5a])(SiC3)(NSi2)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NSiN)	N(NC[5a]Si)(SiC3)2	N(C[5a]C[5a]N[5a])(SiC3)(NSi2)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NSiN){2|Si<4>}	N(NC[5a]Si)(SiC3)2	114.0790	0.270	2	114.0790	0.073	2	114.0790	0.073	2	114.0790	0.073	2	119.1760	10.330	30	119.1760	10.330	30
956	727	956	0:SP2_SP2_SP3	N	C[5a]	N	3:3:1:	2:2:3:	3:1:1:	C[5a]-3:N-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:H-1:H-1:	N(C[5a]N[5a]S[5a])(NHH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	N(NC[5a]H)(H)2	N(C[5a]N[5a]S[5a])(NHH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	N(NC[5a]H)(H)2	116.4370	1.184	3	116.4370	1.403	3	116.4370	1.403	3	116.4370	1.403	3	117.6380	3.766	10	117.6380	3.766	10
956	727	956	0:SP2_SP2_SP3	N	C[5a]	N	3:3:1:	2:2:3:	4:3:1:	C[5a]-3:N-3:H-1:	N[5a]-2:S[5a]-2:N-3:	S-4:N-3:H-1:	N(C[5a]N[5a]S[5a])(NHS)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	N(SC[6a]OO)(NC[5a]H)(H)	N(C[5a]N[5a]S[5a])(NHS)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	N(SC[6a]OO)(NC[5a]H)(H)	117.8930	0.212	2	117.8930	0.045	2	117.8930	0.045	2	117.8930	0.045	2	117.6380	3.766	10	117.6380	3.766	10
956	727	956	0:SP2_SP2_SP3	N	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:H-1:H-1:	N(C[5a]N[5a]2)(NHH)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN)	N(NC[5a]H)(H)2	N(C[5a]N[5a]2)(NHH)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN){1|C<3>}	N(NC[5a]H)(H)2	120.1210	0.000	1	120.1210	0.000	1	120.1210	0.000	1	120.1210	0.000	1	117.6380	3.766	10	117.6380	3.766	10
956	727	956	0:SP2_SP2_SP3	N	C[5a]	N	3:3:1:	3:3:3:	3:1:1:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:H-1:H-1:	N(C[5a]C[5a]N[5a])(NHH)(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHN)	N(NC[5a]H)(H)2	N(C[5a]C[5a]N[5a])(NHH)(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHN){1|C<4>}	N(NC[5a]H)(H)2	121.6010	0.000	1	121.6010	0.000	1	121.6010	0.000	1	121.6010	0.000	1	117.6380	3.766	10	117.6380	3.766	10
956	727	956	0:SP2_SP2_SP3	N	C[5a]	N	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:N-3:	S-4:N-3:H-1:	N(C[5a]C[5a]N[5a])(NHS)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(NHN)	N(SC[6a]OO)(NC[5a]H)(H)	N(C[5a]C[5a]N[5a])(NHS)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(NHN){2|C<3>}	N(SC[6a]OO)(NC[5a]H)(H)	116.9225	0.028	2	116.9225	0.001	2	116.9225	0.001	2	116.9225	0.001	2	117.6380	3.766	10	117.6380	3.766	10
956	727	956	0:SP2_SP2_SP3	N	C[5a]	N	3:4:3:	3:2:3:	3:1:1:	C[5a]-3:C-4:N-3:	N[5a]-3:N[5a]-2:N-3:	N-3:H-1:H-1:	N(C[5a]N[5a]2)(CH3)(NHH)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NCN)	N(NC[5a]C)(H)2	N(C[5a]N[5a]2)(CH3)(NHH)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NCN)	N(NC[5a]C)(H)2	115.7160	0.000	1	115.7160	0.000	1	115.7160	0.000	1	115.7160	0.000	1	117.6380	3.766	10	117.6380	3.766	10
956	727	956	0:SP3_SP2_SP2	N	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHN)	N(NC[5a]H)(O)2	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHN){2|N<2>}	N(NC[5a]H)(O)2	116.1090	0.000	1	116.1090	0.000	1	116.1090	0.000	1	116.1090	0.000	1	115.8883	0.204	3	115.8883	0.204	3
956	727	956	0:SP3_SP2_SP2	N	C[5a]	N	3:4:3:	3:2:3:	3:1:1:	C[5a]-3:C-4:N-3:	C[5a]-3:N[5a]-2:N-3:	N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(CCHH)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	N(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(CCHH)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	N(NC[5a]C)(O)2	115.3690	0.000	1	115.3690	0.000	1	115.3690	0.000	1	115.7780	0.335	2	115.8883	0.204	3	115.8883	0.204	3
956	727	956	0:SP3_SP2_SP2	N	C[5a]	N	3:4:3:	3:2:3:	3:1:1:	C[5a]-3:C-4:N-3:	N[5a]-3:N[5a]-2:N-3:	N-3:O-1:O-1:	N(C[5a]N[5a]2)(CH3)(NOO)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NCN)	N(NC[5a]C)(O)2	N(C[5a]N[5a]2)(CH3)(NOO)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NCN)	N(NC[5a]C)(O)2	116.1870	0.000	1	116.1870	0.000	1	116.1870	0.000	1	115.7780	0.335	2	115.8883	0.204	3	115.8883	0.204	3
956	727	956	0:SP3_SP2_SP3	N	C[5a]	N	3:3:1:	2:2:3:	3:1:1:	C[5a]-3:N-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:H-1:H-1:	N(C[5a]N[5a]S[5a])(NHH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	N(NC[5a]H)(H)2	N(C[5a]N[5a]S[5a])(NHH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	N(NC[5a]H)(H)2	117.5160	0.000	1	117.5160	0.000	1	117.5160	0.000	1	117.5160	0.000	1	117.5160	0.000	1	117.5160	0.000	1
956	730	730	0:SP2_SP3_SP3	N	As	As	3:3:3:	3:1:1:	3:1:1:	C[6a]-3:As-3:As-3:	N-3:Cl-1:Cl-1:	N-3:Cl-1:Cl-1:	N(C[6a]C[6a]N[6a])(AsCl2)2	As(NC[6a]As)(Cl)2	As(NC[6a]As)(Cl)2	N(C[6a]C[6a]N[6a])(AsCl2)2	As(NC[6a]As)(Cl)2	As(NC[6a]As)(Cl)2	122.3370	0.000	1	122.3370	0.000	1	122.3370	0.000	1	122.3370	0.000	1	122.3370	0.000	1	122.3370	0.000	1
956	730	857	0:SP2_SP2_SP2	N	As	Ge[4]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:Ge[4]-3:As-3:	C[6a]-3:C[6a]-3:N-3:	N[4]-3:N[4]-3:N-3:	N(C[6a]C[6a]2)(Ge[4]N[4]2)(AsC[6a]2)	As(C[6a]C[6a]2)2(NC[6a]Ge[4])	Ge[4](N[4]C[4]C)2(NC[6a]As)	N(C[6a]C[6a]2)(Ge[4]N[4]2)(AsC[6a]2)	As(C[6a]C[6a]2)2(NC[6a]Ge[4])	Ge[4](N[4]C[4]C)2(NC[6a]As){1|C<3>}	120.3600	0.000	1	120.3600	0.000	1	120.3600	0.000	1	120.3600	0.000	1	120.3600	0.000	1	120.3600	0.000	1
956	730	880	0:SP2_SP3_SP3	N	As	Si	3:3:4:	3:1:1:	3:4:4:4:	C[6a]-3:As-3:Si-4:	N-3:Cl-1:Cl-1:	N-3:C-4:C-4:C-4:	N(C[6a]C[6a]2)(AsCl2)(SiC3)	As(NC[6a]Si)(Cl)2	Si(NC[6a]As)(CH3)3	N(C[6a]C[6a]2)(AsCl2)(SiC3)	As(NC[6a]Si)(Cl)2	Si(NC[6a]As)(CH3)3	126.5820	0.000	1	126.5820	0.000	1	126.5820	0.000	1	126.5820	0.000	1	122.1121	55.495	7	122.1121	55.495	7
956	730	880	0:SP2_SP3_SP3	N	As	Si	3:4:3:	3:4:1:	3:4:4:2:	C[6a]-3:Si-4:As-3:	N-3:C-4:Cl-1:	N-3:C-4:C-4:N-2:	N(C[6a]C[6a]2)(SiCCN)(AsClC)	As(NC[6a]Si)(CH3)(Cl)	Si(NC[6a]As)(CH3)2(NN)	N(C[6a]C[6a]2)(SiCCN)(AsClC)	As(NC[6a]Si)(CH3)(Cl)	Si(NC[6a]As)(CH3)2(NN)	125.9920	0.000	1	125.9920	0.000	1	125.9920	0.000	1	126.7420	1.125	2	122.1121	55.495	7	122.1121	55.495	7
956	730	880	0:SP2_SP3_SP3	N	As	Si	3:4:3:	3:4:1:	3:4:4:2:	C[6a]-3:Si-4:As-3:	N-3:C-4:Cl-1:	N-3:C-4:C-4:O-2:	N(C[6a]C[6a]2)(SiCCO)(AsClC)	As(NC[6a]Si)(CH3)(Cl)	Si(NC[6a]As)(CH3)2(OS)	N(C[6a]C[6a]2)(SiCCO)(AsClC)	As(NC[6a]Si)(CH3)(Cl)	Si(NC[6a]As)(CH3)2(OS)	127.4920	0.000	1	127.4920	0.000	1	127.4920	0.000	1	126.7420	1.125	2	122.1121	55.495	7	122.1121	55.495	7
956	730	880	0:SP2_SP3_SP3	N	As	Si	3:4:4:	3:1:1:	3:4:4:4:	As-3:Si-4:Si-4:	N-3:Cl-1:Cl-1:	N-3:C-4:C-4:C-4:	N(AsCl2)(SiC3)2	As(NSi2)(Cl)2	Si(NAsSi)(CH3)3	N(AsCl2)(SiC3)2	As(NSi2)(Cl)2	Si(NAsSi)(CH3)3	118.6970	9.434	2	118.6970	89.004	2	118.6970	89.004	2	118.6970	89.004	2	122.1121	55.495	7	122.1121	55.495	7
956	730	880	0:SP2_SP3_SP3	N	As	Si	3:4:4:	3:3:1:	3:4:4:4:	As-3:Si-4:Si-4:	N-3:N-3:Cl-1:	N-3:C-4:C-4:C-4:	N(AsClN)(SiC3)2	As(NSi2)2(Cl)	Si(NAsSi)(CH3)3	N(AsClN)(SiC3)2	As(NSi2)2(Cl)	Si(NAsSi)(CH3)3	118.6625	11.527	2	118.6625	132.861	2	118.6625	132.861	2	118.6625	132.861	2	122.1121	55.495	7	122.1121	55.495	7
956	730	880	0:SP3_SP3_SP3	N	As	Si	3:4:4:	3:3:1:	3:4:4:4:	As-3:Si-4:Si-4:	N-3:N-3:Cl-1:	N-3:C-4:C-4:C-4:	N(AsClN)(SiC3)2	As(NSi2)2(Cl)	Si(NAsSi)(CH3)3	N(AsClN)(SiC3)2	As(NSi2)2(Cl)	Si(NAsSi)(CH3)3	116.3970	8.647	2	116.3970	74.762	2	116.3970	74.762	2	116.3970	74.762	2	116.3970	74.762	2	116.3970	74.762	2
956	730	930	0:SP2_SP2_SP2	N	As	C	3:3:3:	3:3:2:	3:3:1:	C[6a]-3:As-3:C-3:	N-3:N-3:As-2:	N-3:C-3:H-1:	N(C[6a]C[6a]2)(AsAsN)(CCH)	As(NC[6a]C)2(AsAs[6])	C(NC[6a]As)(CC[6a]C)(H)	N(C[6a]C[6a]2)(AsAsN)(CCH)	As(NC[6a]C)2(AsAs[6])	C(NC[6a]As)(CC[6a]C)(H)	122.3285	1.100	2	122.3285	1.209	2	122.3285	1.209	2	122.3285	1.209	2	122.3285	1.209	2	122.3285	1.209	2
956	730	930	0:SP2_SP2_SP3	N	As	C	3:4:3:	4:3:1:	3:3:1:	As-3:C-4:C-3:	C-4:N-3:Cl-1:	N-3:N-3:O-1:	N(AsClC)(CH3)(CNO)	As(CH3)(NCC)(Cl)	C(NAsC)(NCS)(O)	N(AsClC)(CH3)(CNO)	As(CH3)(NCC)(Cl)	C(NAsC)(NCS)(O)	120.2490	1.375	2	120.2490	1.890	2	120.2490	1.890	2	120.2490	1.890	2	120.2490	1.890	2	120.2490	1.890	2
956	730	951	0:SP2_SP-NON_SP3	N	As	H	3:3:1:	3:1:1:	3:	C[6a]-3:As-3:H-1:	N-3:Cl-1:Cl-1:	N-3:	N(C[6a]C[6a]2)(AsCl2)(H)	As(NC[6a]H)(Cl)2	H(NC[6a]As)	N(C[6a]C[6a]2)(AsCl2)(H)	As(NC[6a]H)(Cl)2	H(NC[6a]As)	116.4820	0.000	1	116.4820	0.000	1	116.4820	0.000	1	116.4820	0.000	1	116.4820	0.000	1	116.4820	0.000	1
956	742	762	0:SP2_SP2_SP3	N	B[4]	C[6]	4:3:4:	3:3:3:1:	3:3:3:	B[4]-4:C[6]-3:Si-4:	N[4,6]-3:N[4]-3:N-3:Cl-1:	N[4,6]-3:C[6]-3:N-3:	N(B[4]N[4,6]N[4]Cl)(C[6]N[4,6]C[6])(SiC3)	B[4](N[4,6]C[4,6]C[6])(N[4]C[4,6]Si)(NC[6]Si)(Cl)	C[6](N[4,6]C[4,6]B[4])(C[6]C[6]H)(NB[4]Si)	N(B[4]N[4,6]N[4]Cl)(C[6]N[4,6]C[6])(SiC3)	B[4](N[4,6]C[4,6]C[6])(N[4]C[4,6]Si)(NC[6]Si)(Cl){1|N<3>,2|C<3>}	C[6](N[4,6]C[4,6]B[4])(C[6]C[6]H)(NB[4]Si){1|Cl<1>,1|C<3>,1|H<1>,2|N<3>}	115.0617	0.269	3	115.0617	0.072	3	115.0617	0.072	3	115.0617	0.072	3	115.0617	0.072	3	115.0617	0.072	3
956	742	880	0:SP2_SP3_SP3	N	B[4]	Si	4:3:4:	3:3:3:1:	3:4:4:4:	B[4]-4:C[6]-3:Si-4:	N[4,6]-3:N[4]-3:N-3:Cl-1:	N-3:C-4:C-4:C-4:	N(B[4]N[4,6]N[4]Cl)(C[6]N[4,6]C[6])(SiC3)	B[4](N[4,6]C[4,6]C[6])(N[4]C[4,6]Si)(NC[6]Si)(Cl)	Si(NB[4]C[6])(CH3)3	N(B[4]N[4,6]N[4]Cl)(C[6]N[4,6]C[6])(SiC3)	B[4](N[4,6]C[4,6]C[6])(N[4]C[4,6]Si)(NC[6]Si)(Cl){1|N<3>,2|C<3>}	Si(NB[4]C[6])(CH3)3	123.3910	0.691	3	123.3910	0.477	3	123.3910	0.477	3	123.3910	0.477	3	123.3910	0.477	3	123.3910	0.477	3
956	742	951	0:SP2_SP-NON_SP3	N	B[4]	H	4:3:1:	3:3:3:3:	3:	B[4]-4:C[6a]-3:H-1:	C[6a]-3:N[4]-3:N[4]-3:N-3:	N-3:	N(B[4]C[6a]N[4]2)(C[6a]C[6a]2)(H)	B[4](C[6a]C[6a]2)(N[4]C[4]C)2(NC[6a]H)	H(NC[6a]B[4])	N(B[4]C[6a]N[4]2)(C[6a]C[6a]2)(H)	B[4](C[6a]C[6a]2)(N[4]C[4]C)2(NC[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(NC[6a]B[4])	115.8560	0.000	1	115.8560	0.000	1	115.8560	0.000	1	115.8560	0.000	1	115.8560	0.000	1	115.8560	0.000	1
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:2:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:N[6]-2:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])(C[6]N[6]2)(H)	C[6](N[6]C[6]Co)(N[6]C[6])(NC[6]H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])(C[6]N[6]2)(H)	C[6](N[6]C[6]Co)(N[6]C[6])(NC[6]H){1|C<3>,1|H<1>,1|N<3>}	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	130.3870	0.000	1	130.3870	0.000	1	130.3870	0.000	1	130.3870	0.000	1	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	2:3:3:	C[6]-3:C[6]-3:H-1:	C[6]-3:N[6]-3:N-3:	N[6]-2:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](C[6]C[6]H)(N[6]C[6]C)(NC[6]H)	C[6](N[6]C[6,6a])(C[6]N[6]S)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](C[6]C[6]H)(N[6]C[6]C)(NC[6]H){1|C<3>,1|H<1>,1|N<3>}	C[6](N[6]C[6,6a])(C[6]N[6]S)(NC[6]H){1|H<1>,2|C<3>}	129.3400	0.000	1	129.3400	0.000	1	129.3400	0.000	1	129.3400	0.000	1	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:2:3:	C[6]-3:C[6]-3:H-1:	C[6]-3:N[6]-3:N-3:	C[6]-3:N[6]-2:N-3:	N(C[6]C[6]N[6])2(H)	C[6](C[6]C[6]H)(N[6]C[6]C)(NC[6]H)	C[6](C[6]N[6]S)(N[6]C[6])(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](C[6]C[6]H)(N[6]C[6]C)(NC[6]H){1|C<3>,1|H<1>,1|N<3>}	C[6](C[6]N[6]S)(N[6]C[6])(NC[6]H){1|C<3>,2|H<1>}	128.6810	0.000	1	128.6810	0.000	1	128.6810	0.000	1	126.9017	2.479	3	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:2:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:N[6]-2:N-3:	N(C[6]C[6]N[6])(C[6]N[6]2)(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Pd)(N[6]C[6])(NC[6]H)	N(C[6]C[6]N[6])(C[6]N[6]2)(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Pd)(N[6]C[6])(NC[6]H){1|C<3>,2|H<1>}	126.0120	0.457	2	126.0120	0.209	2	126.0120	0.209	2	126.9017	2.479	3	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	C[6,6a]-3:N[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6,6a]N[6])(C[6]C[6]N[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]Fe)(NC[6]H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6,6a]N[6])(C[6]C[6]N[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]Fe)(NC[6]H){2|H<1>,3|C<3>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(NC[6]H){1|H<1>,2|C<3>}	130.7600	0.000	1	130.7600	0.000	1	130.7600	0.000	1	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	C[6]-3:C[6]-3:N-3:	C[6]-3:C[6]-3:N-3:	N(C[6]C[6]2)2(H)	C[6](C[6]C[6]H)2(NC[6]H)	C[6](C[6]C[6]H)2(NC[6]H)	N(C[6]C[6]2)2(H)	C[6](C[6]C[6]H)2(NC[6]H){1|N<3>,2|H<1>}	C[6](C[6]C[6]H)2(NC[6]H){1|N<3>,2|H<1>}	130.9569	1.982	13	130.9569	3.927	13	130.9569	3.927	13	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	C[6]-3:C[6]-3:N-3:	C[6]-3:N[6]-3:N-3:	N(C[6]C[6]N[6])(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]N[6]N)(NC[6]H)	C[6](C[6]C[6]C)(N[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]N[6]N)(NC[6]H){1|C<3>,2|H<1>}	C[6](C[6]C[6]C)(N[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	124.4670	0.000	1	124.4670	0.000	1	124.4670	0.000	1	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Ag)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Ag)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Ag)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Ag)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	133.8825	2.011	4	133.8825	4.046	4	130.6309	7.643	100	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(NC[6]H){1|C<3>,1|H<1>,1|N<3>}	C[6](N[6]C[6]Cd)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	131.9615	4.648	2	131.9615	21.602	2	130.6309	7.643	100	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]H){1|C<3>,1|C<4>,1|H<1>}	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]H){1|C<3>,1|C<4>,1|H<1>}	133.8300	0.000	1	129.1805	6.132	15	130.6309	7.643	100	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	128.3345	1.867	11	129.1805	6.132	15	130.6309	7.643	100	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]H){1|H<1>,2|C<3>}	130.1280	3.478	2	129.1805	6.132	15	130.6309	7.643	100	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]H){1|H<1>,1|N<2>,1|N<3>}	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	131.9410	0.000	1	129.1805	6.132	15	130.6309	7.643	100	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Cu)(C[6]C[6]C)(NC[6]H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Cu)(C[6]C[6]C)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	130.3850	0.000	1	130.3850	0.000	1	130.6309	7.643	100	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Cu)(C[6]C[6]C)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NC[6]H){1|C<3>,1|C<4>,1|H<1>}	C[6](N[6]C[6]Cu)(C[6]C[6]C)(NC[6]H){1|C<3>,2|H<1>}	133.0080	0.264	2	133.0080	0.070	2	130.6309	7.643	100	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	131.9515	1.411	19	131.9515	1.991	19	130.6309	7.643	100	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Fe)(C[6]C[6]C)(NC[6]H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Fe)(C[6]C[6]C)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(NC[6]H){1|H<1>,2|C<3>}	132.4340	2.121	2	132.4340	4.500	2	130.6309	7.643	100	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(NC[6]H){1|H<1>,2|C<3>}	132.2909	1.406	11	132.2909	1.978	11	130.6309	7.643	100	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(NC[6]H){1|C<3>,1|C<4>,1|H<1>}	C[6](N[6]C[6]Ir)(C[6]C[6]H)(NC[6]H){1|C<3>,1|C<4>,1|H<1>}	131.2870	0.000	1	131.2870	0.000	1	130.6309	7.643	100	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Mn)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	130.6748	1.590	6	130.6748	2.529	6	130.6309	7.643	100	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(NC[6]H){1|C<3>,1|H<1>,1|N<3>}	C[6](N[6]C[6]Ni)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	128.3240	1.205	2	128.5896	1.087	7	130.6309	7.643	100	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Ni)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	128.6958	1.104	5	128.5896	1.087	7	130.6309	7.643	100	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Pd)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	128.5435	3.561	8	128.5435	12.678	8	130.6309	7.643	100	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Pt)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	127.4653	2.883	9	127.4653	8.313	9	130.6309	7.643	100	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Rh)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	131.9140	0.000	1	131.9140	0.000	1	130.6309	7.643	100	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Ru)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	129.7635	3.331	4	130.5902	11.740	5	130.6309	7.643	100	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Ru)(C[6]C[6]H)(NC[6]H){1|H<1>,2|C<3>}	133.8970	0.000	1	130.5902	11.740	5	130.6309	7.643	100	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Zn)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	132.7944	1.980	5	132.3600	3.260	7	130.6309	7.643	100	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Zn)(C[6]C[6]H)(NC[6]H){1|H<1>,2|C<3>}	131.2740	0.758	2	132.3600	3.260	7	130.6309	7.643	100	130.6153	7.396	115	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:3:	2:2:3:	2:2:3:	C[6]-3:C[6]-3:C[6]-3:	C[6]-2:C[6]-2:N-3:	C[6]-2:C[6]-2:N-3:	N(C[6]C[6]2)3	C[6](C[6]C[6])2(NC[6]2)	C[6](C[6]C[6])2(NC[6]2)	N(C[6]C[6]2)3	C[6](C[6]C[6])2(NC[6]2){1|C<3>}	C[6](C[6]C[6])2(NC[6]2){1|C<3>}	120.1258	0.981	5	120.1258	0.962	5	120.1258	0.962	5	120.1258	0.962	5	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:3:	3:2:3:	3:3:3:	C[6]-3:C[6]-3:C[6]-3:	N[6]-3:C[6]-2:N-3:	C[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(C[6]C[6]2)	C[6](N[6]C[6]Ru)(C[6]C[6])(NC[6]2)	C[6](C[6]C[6]H)2(NC[6]2)	N(C[6]C[6]N[6])2(C[6]C[6]2)	C[6](N[6]C[6]Ru)(C[6]C[6])(NC[6]2){1|C<3>,2|H<1>}	C[6](C[6]C[6]H)2(NC[6]2){1|C<3>,1|H<1>}	121.4330	0.000	2	121.4330	0.000	2	121.4330	0.000	2	121.4330	0.000	2	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:3:	3:3:3:	3:2:3:	C[6]-3:C[6]-3:C[6]-3:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-2:N-3:	N(C[6]C[6]N[6])2(C[6]C[6]2)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(NC[6]2)	C[6](N[6]C[6]Ru)(C[6]C[6])(NC[6]2)	N(C[6]C[6]N[6])2(C[6]C[6]2)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(NC[6]2){1|C<3>,2|H<1>}	C[6](N[6]C[6]Ru)(C[6]C[6])(NC[6]2){1|C<3>,2|H<1>}	117.3390	0.000	2	117.3390	0.000	2	117.3390	0.000	2	117.3390	0.000	2	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C-3:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(CCO)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(NC[6]C)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(NC[6]C)	N(C[6]C[6]N[6])2(CCO)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(NC[6]C){1|C<3>,2|H<1>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(NC[6]C){1|C<3>,2|H<1>}	118.4171	1.216	8	118.4171	1.478	8	118.4171	1.478	8	121.0578	32.252	67	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C[6]-3:	N[6]-3:C[6]-3:N-3:	C[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(C[6]C[6]2)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(NC[6]2)	C[6](C[6]C[6]H)2(NC[6]2)	N(C[6]C[6]N[6])2(C[6]C[6]2)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(NC[6]2){1|C<3>,2|H<1>}	C[6](C[6]C[6]H)2(NC[6]2){1|C<3>,1|H<1>}	120.5920	0.000	2	120.5920	0.000	2	120.5920	0.000	2	121.0578	32.252	67	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C[6]-3:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])3	C[6](N[6]C[6]Cr)(C[6]C[6]H)(NC[6]2)	C[6](N[6]C[6]Cr)(C[6]C[6]H)(NC[6]2)	N(C[6]C[6]N[6])3	C[6](N[6]C[6]Cr)(C[6]C[6]H)(NC[6]2){1|C<3>,2|H<1>}	C[6](N[6]C[6]Cr)(C[6]C[6]H)(NC[6]2){1|C<3>,2|H<1>}	112.3420	0.024	2	112.3420	0.001	2	112.3420	0.001	2	121.0578	32.252	67	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C[6a]-3:	N-3:N[6]-3:C[6]-3:	N-3:N[6]-3:C[6]-3:	N(C[6]C[6]N[6])2(C[6a]C[6a]2)	C[6](NC[6a]C[6])(N[6]C[6]Os)(C[6]C[6]H)	C[6](NC[6a]C[6])(N[6]C[6]Os)(C[6]C[6]H)	N(C[6]C[6]N[6])2(C[6a]C[6a]2)	C[6](NC[6a]C[6])(N[6]C[6]Os)(C[6]C[6]H){1|H<1>,2|C<3>}	C[6](NC[6a]C[6])(N[6]C[6]Os)(C[6]C[6]H){1|H<1>,2|C<3>}	132.1820	0.000	1	132.1820	0.000	1	122.1367	37.509	49	121.0578	32.252	67	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C[6a]-3:	N-3:N[6]-3:C[6]-3:	N-3:N[6]-3:C[6]-3:	N(C[6]C[6]N[6])2(C[6a]C[6a]2)	C[6](NC[6a]C[6])(N[6]C[6]Pd)(C[6]C[6]H)	C[6](NC[6a]C[6])(N[6]C[6]Pd)(C[6]C[6]H)	N(C[6]C[6]N[6])2(C[6a]C[6a]2)	C[6](NC[6a]C[6])(N[6]C[6]Pd)(C[6]C[6]H){1|H<1>,2|C<3>}	C[6](NC[6a]C[6])(N[6]C[6]Pd)(C[6]C[6]H){1|H<1>,2|C<3>}	131.6045	0.438	2	131.6045	0.192	2	122.1367	37.509	49	121.0578	32.252	67	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C[6a]-3:	N-3:N[6]-3:C[6]-3:	N-3:N[6]-3:C[6]-3:	N(C[6]C[6]N[6])2(C[6a]C[6a]2)	C[6](NC[6a]C[6])(N[6]C[6]Pt)(C[6]C[6]H)	C[6](NC[6a]C[6])(N[6]C[6]Pt)(C[6]C[6]H)	N(C[6]C[6]N[6])2(C[6a]C[6a]2)	C[6](NC[6a]C[6])(N[6]C[6]Pt)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](NC[6a]C[6])(N[6]C[6]Pt)(C[6]C[6]H){1|C<3>,2|H<1>}	115.0930	0.000	1	130.2318	28.566	10	122.1367	37.509	49	121.0578	32.252	67	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C[6a]-3:	N-3:N[6]-3:C[6]-3:	N-3:N[6]-3:C[6]-3:	N(C[6]C[6]N[6])2(C[6a]C[6a]2)	C[6](NC[6a]C[6])(N[6]C[6]Pt)(C[6]C[6]H)	C[6](NC[6a]C[6])(N[6]C[6]Pt)(C[6]C[6]H)	N(C[6]C[6]N[6])2(C[6a]C[6a]2)	C[6](NC[6a]C[6])(N[6]C[6]Pt)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](NC[6a]C[6])(N[6]C[6]Pt)(C[6]C[6]H){1|H<1>,2|C<3>}	131.3170	0.382	2	130.2318	28.566	10	122.1367	37.509	49	121.0578	32.252	67	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C[6a]-3:	N-3:N[6]-3:C[6]-3:	N-3:N[6]-3:C[6]-3:	N(C[6]C[6]N[6])2(C[6a]C[6a]2)	C[6](NC[6a]C[6])(N[6]C[6]Pt)(C[6]C[6]H)	C[6](NC[6a]C[6])(N[6]C[6]Pt)(C[6]C[6]H)	N(C[6]C[6]N[6])2(C[6a]C[6a]2)	C[6](NC[6a]C[6])(N[6]C[6]Pt)(C[6]C[6]H){1|H<1>,2|C<3>}	C[6](NC[6a]C[6])(N[6]C[6]Pt)(C[6]C[6]H){1|H<1>,2|C<3>}	132.0844	0.481	7	130.2318	28.566	10	122.1367	37.509	49	121.0578	32.252	67	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C[6a]-3:	N-3:N[6]-3:C[6]-3:	N-3:N[6]-3:C[6]-3:	N(C[6]C[6]N[6])2(C[6a]C[6a]2)	C[6](NC[6a]C[6])(N[6]C[6]Re)(C[6]C[6]H)	C[6](NC[6a]C[6])(N[6]C[6]Re)(C[6]C[6]H)	N(C[6]C[6]N[6])2(C[6a]C[6a]2)	C[6](NC[6a]C[6])(N[6]C[6]Re)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](NC[6a]C[6])(N[6]C[6]Re)(C[6]C[6]H){1|C<3>,2|H<1>}	120.2621	4.590	7	120.2621	21.070	7	122.1367	37.509	49	121.0578	32.252	67	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C[6a]-3:	N-3:N[6]-3:C[6]-3:	N-3:N[6]-3:C[6]-3:	N(C[6]C[6]N[6])2(C[6a]C[6a]2)	C[6](NC[6a]C[6])(N[6]C[6]Zn)(C[6]C[6]H)	C[6](NC[6a]C[6])(N[6]C[6]Zn)(C[6]C[6]H)	N(C[6]C[6]N[6])2(C[6a]C[6a]2)	C[6](NC[6a]C[6])(N[6]C[6]Zn)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](NC[6a]C[6])(N[6]C[6]Zn)(C[6]C[6]H){1|C<3>,2|H<1>}	125.8175	2.665	2	125.8175	7.103	2	122.1367	37.509	49	121.0578	32.252	67	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C[6a]-3:	N-3:N[6]-3:C[6]-3:	N-3:N[6]-3:C[6]-3:	N(C[6]C[6]N[6])2(C[6a]N[6a]2)	C[6](NC[6a]C[6])(N[6]C[6]Co)(C[6]C[6]H)	C[6](NC[6a]C[6])(N[6]C[6]Co)(C[6]C[6]H)	N(C[6]C[6]N[6])2(C[6a]N[6a]2)	C[6](NC[6a]C[6])(N[6]C[6]Co)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](NC[6a]C[6])(N[6]C[6]Co)(C[6]C[6]H){1|C<3>,2|H<1>}	118.3105	0.744	4	118.3105	0.554	4	122.1367	37.509	49	121.0578	32.252	67	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C[6a]-3:	N-3:N[6]-3:C[6]-3:	N-3:N[6]-3:C[6]-3:	N(C[6]C[6]N[6])2(C[6a]N[6a]2)	C[6](NC[6a]C[6])(N[6]C[6]Fe)(C[6]C[6]H)	C[6](NC[6a]C[6])(N[6]C[6]Fe)(C[6]C[6]H)	N(C[6]C[6]N[6])2(C[6a]N[6a]2)	C[6](NC[6a]C[6])(N[6]C[6]Fe)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](NC[6a]C[6])(N[6]C[6]Fe)(C[6]C[6]H){1|C<3>,2|H<1>}	118.3285	0.907	22	118.3285	0.822	22	122.1367	37.509	49	121.0578	32.252	67	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C[6a]-3:	N-3:N[6]-3:C[6]-3:	N-3:N[6]-3:C[6]-3:	N(C[6]C[6]N[6])2(C[6a]N[6a]2)	C[6](NC[6a]C[6])(N[6]C[6]Zn)(C[6]C[6]H)	C[6](NC[6a]C[6])(N[6]C[6]Zn)(C[6]C[6]H)	N(C[6]C[6]N[6])2(C[6a]N[6a]2)	C[6](NC[6a]C[6])(N[6]C[6]Zn)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](NC[6a]C[6])(N[6]C[6]Zn)(C[6]C[6]H){1|C<3>,2|H<1>}	117.0490	0.000	1	117.0490	0.000	1	122.1367	37.509	49	121.0578	32.252	67	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6]-3:C[6]-3:	N-3:C[6]-3:C[6]-3:	N-3:C[6]-3:C[6]-3:	N(C[6a]C[6a]2)(C[6]C[6]2)2	C[6](NC[6a]C[6])(C[6]C[6]H)2	C[6](NC[6a]C[6])(C[6]C[6]H)2	N(C[6a]C[6a]2)(C[6]C[6]2)2	C[6](NC[6a]C[6])(C[6]C[6]H)2{1|N<3>,2|H<1>}	C[6](NC[6a]C[6])(C[6]C[6]H)2{1|N<3>,2|H<1>}	123.1600	0.000	1	123.1600	0.000	1	123.1600	0.000	1	121.0578	32.252	67	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6]-3:C[6]-3:	N-3:N[6]-3:C[6]-3:	N-3:N[6]-3:C[6]-3:	N(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2	C[6](NC[6a]C[6])(N[6]C[6]Co)(C[6]C[6]H)	C[6](NC[6a]C[6])(N[6]C[6]Co)(C[6]C[6]H)	N(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2	C[6](NC[6a]C[6])(N[6]C[6]Co)(C[6]C[6]H){1|C<3>,1|H<1>,1|N<3>}	C[6](NC[6a]C[6])(N[6]C[6]Co)(C[6]C[6]H){1|C<3>,1|H<1>,1|N<3>}	118.2010	0.000	1	118.2010	0.000	1	117.9624	0.093	5	121.0578	32.252	67	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6]-3:C[6]-3:	N-3:N[6]-3:C[6]-3:	N-3:N[6]-3:C[6]-3:	N(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2	C[6](NC[6a]C[6])(N[6]C[6]Ni)(C[6]C[6]H)	C[6](NC[6a]C[6])(N[6]C[6]Ni)(C[6]C[6]H)	N(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2	C[6](NC[6a]C[6])(N[6]C[6]Ni)(C[6]C[6]H){1|C<3>,1|H<1>,1|N<3>}	C[6](NC[6a]C[6])(N[6]C[6]Ni)(C[6]C[6]H){1|C<3>,1|H<1>,1|N<3>}	118.1270	0.000	1	118.1270	0.000	1	117.9624	0.093	5	121.0578	32.252	67	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6]-3:C[6]-3:	N-3:N[6]-3:C[6]-3:	N-3:N[6]-3:C[6]-3:	N(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2	C[6](NC[6a]C[6])(N[6]C[6]Re)(C[6]C[6]H)	C[6](NC[6a]C[6])(N[6]C[6]Re)(C[6]C[6]H)	N(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2	C[6](NC[6a]C[6])(N[6]C[6]Re)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](NC[6a]C[6])(N[6]C[6]Re)(C[6]C[6]H){1|C<3>,2|H<1>}	117.8965	0.452	2	117.8965	0.204	2	117.9624	0.093	5	121.0578	32.252	67	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6]-3:C[6]-3:	N-3:N[6]-3:C[6]-3:	N-3:N[6]-3:C[6]-3:	N(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2	C[6](NC[6a]C[6])(N[6]C[6]Zn)(C[6]C[6]H)	C[6](NC[6a]C[6])(N[6]C[6]Zn)(C[6]C[6]H)	N(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2	C[6](NC[6a]C[6])(N[6]C[6]Zn)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](NC[6a]C[6])(N[6]C[6]Zn)(C[6]C[6]H){1|C<3>,2|H<1>}	117.6910	0.000	1	117.6910	0.000	1	117.9624	0.093	5	121.0578	32.252	67	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:3:	4:3:3:	4:3:3:	C[6a]-3:C[6]-3:C[6]-3:	C[6]-4:N-3:C[6]-3:	C[6]-4:N-3:C[6]-3:	N(C[6a]C[6a]2)(C[6]C[6]2)2	C[6](C[6]C[6]OW)(NC[6a]C[6])(C[6]C[6]H)	C[6](C[6]C[6]OW)(NC[6a]C[6])(C[6]C[6]H)	N(C[6a]C[6a]2)(C[6]C[6]2)2	C[6](C[6]C[6]OW)(NC[6a]C[6])(C[6]C[6]H){1|C<3>,1|H<1>}	C[6](C[6]C[6]OW)(NC[6a]C[6])(C[6]C[6]H){1|C<3>,1|H<1>}	119.4590	0.000	1	119.4590	0.000	1	119.4590	0.000	1	119.4590	0.000	1	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:4:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(CCHH)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(NC[6]C)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(NC[6]C)	N(C[6]C[6]N[6])2(CCHH)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(NC[6]C){1|C<3>,2|H<1>}	C[6](N[6]C[6]Pt)(C[6]C[6]H)(NC[6]C){1|C<3>,2|H<1>}	120.8670	0.000	1	120.8670	0.000	1	122.7657	10.470	21	122.7657	10.470	21	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:4:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(CC[6a]HH)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(NC[6]C)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(NC[6]C)	N(C[6]C[6]N[6])2(CC[6a]HH)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(NC[6]C){1|C<3>,2|H<1>}	C[6](N[6]C[6]Pt)(C[6]C[6]H)(NC[6]C){1|C<3>,2|H<1>}	120.2090	2.025	4	120.2090	4.101	4	122.7657	10.470	21	122.7657	10.470	21	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:4:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(CH3)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]C)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]C)	N(C[6]C[6]N[6])2(CH3)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]C){1|C<3>,1|H<1>,1|N<3>}	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]C){1|C<3>,1|H<1>,1|N<3>}	124.8420	1.228	2	124.8420	1.507	2	122.7657	10.470	21	122.7657	10.470	21	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:4:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(CH3)	C[6](N[6]C[6]Cr)(C[6]C[6]H)(NC[6]C)	C[6](N[6]C[6]Cr)(C[6]C[6]H)(NC[6]C)	N(C[6]C[6]N[6])2(CH3)	C[6](N[6]C[6]Cr)(C[6]C[6]H)(NC[6]C){1|C<3>,1|H<1>,1|N<3>}	C[6](N[6]C[6]Cr)(C[6]C[6]H)(NC[6]C){1|C<3>,2|H<1>}	122.4903	0.097	4	122.4903	0.009	4	122.7657	10.470	21	122.7657	10.470	21	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:4:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(CH3)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(NC[6]C)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(NC[6]C)	N(C[6]C[6]N[6])2(CH3)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(NC[6]C){1|C<3>,1|H<1>,1|N<3>}	C[6](N[6]C[6]Ni)(C[6]C[6]H)(NC[6]C){1|C<3>,1|H<1>,1|N<3>}	123.5187	4.194	7	123.4789	15.091	8	122.7657	10.470	21	122.7657	10.470	21	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:4:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(CH3)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(NC[6]C)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(NC[6]C)	N(C[6]C[6]N[6])2(CH3)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(NC[6]C){1|C<3>,2|H<1>}	C[6](N[6]C[6]Ni)(C[6]C[6]H)(NC[6]C){1|C<3>,2|H<1>}	123.2000	0.000	1	123.4789	15.091	8	122.7657	10.470	21	122.7657	10.470	21	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:4:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(CH3)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(NC[6]C)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(NC[6]C)	N(C[6]C[6]N[6])2(CH3)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(NC[6]C){1|C<3>,1|C<4>,1|H<1>}	C[6](N[6]C[6]Pd)(C[6]C[6]H)(NC[6]C){1|C<3>,1|C<4>,1|H<1>}	119.8950	0.000	1	124.4500	41.496	2	122.7657	10.470	21	122.7657	10.470	21	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP2_SP2_SP2	N	C[6]	C[6]	3:3:4:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(CH3)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(NC[6]C)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(NC[6]C)	N(C[6]C[6]N[6])2(CH3)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(NC[6]C){1|H<1>,2|C<3>}	C[6](N[6]C[6]Pd)(C[6]C[6]H)(NC[6]C){1|H<1>,2|C<3>}	129.0050	0.000	1	124.4500	41.496	2	122.7657	10.470	21	122.7657	10.470	21	126.3659	36.435	218	126.3659	36.435	218
956	762	762	0:SP3_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Co)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	125.1570	0.000	1	125.1570	0.000	1	127.0901	5.560	17	127.0901	5.560	17	123.3301	24.817	36	123.3301	24.817	36
956	762	762	0:SP3_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	129.2838	1.463	5	129.2838	2.140	5	127.0901	5.560	17	127.0901	5.560	17	123.3301	24.817	36	123.3301	24.817	36
956	762	762	0:SP3_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Ir)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	126.1155	0.797	2	126.1155	0.635	2	127.0901	5.560	17	127.0901	5.560	17	123.3301	24.817	36	123.3301	24.817	36
956	762	762	0:SP3_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Mn)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	131.1680	0.000	1	131.1680	0.000	1	127.0901	5.560	17	127.0901	5.560	17	123.3301	24.817	36	123.3301	24.817	36
956	762	762	0:SP3_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Pd)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	125.3120	0.328	2	125.3120	0.108	2	127.0901	5.560	17	127.0901	5.560	17	123.3301	24.817	36	123.3301	24.817	36
956	762	762	0:SP3_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Pt)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	125.3780	2.636	3	125.3780	6.949	3	127.0901	5.560	17	127.0901	5.560	17	123.3301	24.817	36	123.3301	24.817	36
956	762	762	0:SP3_SP2_SP2	N	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(NC[6]H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(NC[6]H)	N(C[6]C[6]N[6])2(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Ru)(C[6]C[6]H)(NC[6]H){1|C<3>,2|H<1>}	126.2663	1.067	3	126.2663	1.139	3	127.0901	5.560	17	127.0901	5.560	17	123.3301	24.817	36	123.3301	24.817	36
956	762	762	0:SP3_SP2_SP2	N	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C[6]-3:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])3	C[6](N[6]C[6]Cr)(C[6]C[6]H)(NC[6]2)	C[6](N[6]C[6]Cr)(C[6]C[6]H)(NC[6]2)	N(C[6]C[6]N[6])3	C[6](N[6]C[6]Cr)(C[6]C[6]H)(NC[6]2){1|C<3>,2|H<1>}	C[6](N[6]C[6]Cr)(C[6]C[6]H)(NC[6]2){1|C<3>,2|H<1>}	111.8953	0.037	3	111.8953	0.001	3	111.8953	0.001	3	116.9770	48.611	5	123.3301	24.817	36	123.3301	24.817	36
956	762	762	0:SP3_SP2_SP2	N	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6]-3:C[6]-3:	N-3:N[6]-3:C[6]-3:	N-3:N[6]-3:C[6]-3:	N(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2	C[6](NC[6a]C[6])(N[6]C[6]Co)(C[6]C[6]H)	C[6](NC[6a]C[6])(N[6]C[6]Co)(C[6]C[6]H)	N(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2	C[6](NC[6a]C[6])(N[6]C[6]Co)(C[6]C[6]H){1|C<3>,1|H<1>,1|N<3>}	C[6](NC[6a]C[6])(N[6]C[6]Co)(C[6]C[6]H){1|C<3>,1|H<1>,1|N<3>}	125.2190	0.000	1	125.2190	0.000	1	124.5995	0.768	2	116.9770	48.611	5	123.3301	24.817	36	123.3301	24.817	36
956	762	762	0:SP3_SP2_SP2	N	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6]-3:C[6]-3:	N-3:N[6]-3:C[6]-3:	N-3:N[6]-3:C[6]-3:	N(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2	C[6](NC[6a]C[6])(N[6]C[6]Ni)(C[6]C[6]H)	C[6](NC[6a]C[6])(N[6]C[6]Ni)(C[6]C[6]H)	N(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2	C[6](NC[6a]C[6])(N[6]C[6]Ni)(C[6]C[6]H){1|C<3>,1|H<1>,1|N<3>}	C[6](NC[6a]C[6])(N[6]C[6]Ni)(C[6]C[6]H){1|C<3>,1|H<1>,1|N<3>}	123.9800	0.000	1	123.9800	0.000	1	124.5995	0.768	2	116.9770	48.611	5	123.3301	24.817	36	123.3301	24.817	36
956	762	762	0:SP3_SP2_SP2	N	C[6]	C[6]	3:3:4:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(CCHH)	C[6](N[6]C[6]Re)(C[6]C[6]H)(NC[6]C)	C[6](N[6]C[6]Re)(C[6]C[6]H)(NC[6]C)	N(C[6]C[6]N[6])2(CCHH)	C[6](N[6]C[6]Re)(C[6]C[6]H)(NC[6]C){1|C<3>,2|H<1>}	C[6](N[6]C[6]Re)(C[6]C[6]H)(NC[6]C){1|C<3>,2|H<1>}	117.3780	0.000	1	117.3780	0.000	1	121.0334	5.322	14	121.0334	5.322	14	123.3301	24.817	36	123.3301	24.817	36
956	762	762	0:SP3_SP2_SP2	N	C[6]	C[6]	3:3:4:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(CC[6a]HH)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(NC[6]C)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(NC[6]C)	N(C[6]C[6]N[6])2(CC[6a]HH)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(NC[6]C){1|C<3>,2|H<1>}	C[6](N[6]C[6]Pt)(C[6]C[6]H)(NC[6]C){1|C<3>,2|H<1>}	118.2675	1.230	2	118.2675	1.512	2	121.0334	5.322	14	121.0334	5.322	14	123.3301	24.817	36	123.3301	24.817	36
956	762	762	0:SP3_SP2_SP2	N	C[6]	C[6]	3:3:4:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(CH3)	C[6](N[6]C[6]Cr)(C[6]C[6]H)(NC[6]C)	C[6](N[6]C[6]Cr)(C[6]C[6]H)(NC[6]C)	N(C[6]C[6]N[6])2(CH3)	C[6](N[6]C[6]Cr)(C[6]C[6]H)(NC[6]C){1|C<3>,1|H<1>,1|N<3>}	C[6](N[6]C[6]Cr)(C[6]C[6]H)(NC[6]C){1|C<3>,2|H<1>}	121.9268	1.440	6	121.9268	2.074	6	121.0334	5.322	14	121.0334	5.322	14	123.3301	24.817	36	123.3301	24.817	36
956	762	762	0:SP3_SP2_SP2	N	C[6]	C[6]	3:3:4:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(CH3)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NC[6]C)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NC[6]C)	N(C[6]C[6]N[6])2(CH3)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NC[6]C){1|C<3>,1|H<1>,1|N<3>}	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NC[6]C){1|C<3>,1|H<1>,1|N<3>}	119.8730	0.160	2	119.8730	0.026	2	121.0334	5.322	14	121.0334	5.322	14	123.3301	24.817	36	123.3301	24.817	36
956	762	762	0:SP3_SP2_SP2	N	C[6]	C[6]	3:3:4:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(CH3)	C[6](N[6]C[6]Ir)(C[6]N[6]H)(NC[6]C)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(NC[6]C)	N(C[6]C[6]N[6])2(CH3)	C[6](N[6]C[6]Ir)(C[6]N[6]H)(NC[6]C){1|Pt<4>,1|C<3>,1|H<1>}	C[6](N[6]C[6]Ir)(C[6]C[6]H)(NC[6]C){1|C<3>,2|H<1>}	122.8290	0.000	1	122.8290	0.000	1	121.0334	5.322	14	121.0334	5.322	14	123.3301	24.817	36	123.3301	24.817	36
956	762	762	0:SP3_SP2_SP2	N	C[6]	C[6]	3:3:4:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(CH3)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(NC[6]C)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(NC[6]C)	N(C[6]C[6]N[6])2(CH3)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(NC[6]C){1|C<3>,1|H<1>,1|N<3>}	C[6](N[6]C[6]Ni)(C[6]C[6]H)(NC[6]C){1|C<3>,1|H<1>,1|N<3>}	125.2630	0.000	1	125.2630	0.000	1	121.0334	5.322	14	121.0334	5.322	14	123.3301	24.817	36	123.3301	24.817	36
956	762	762	0:SP3_SP2_SP2	N	C[6]	C[6]	3:3:4:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[6]C[6]N[6])2(CH3)	C[6](N[6]C[6]Pt)(C[6]N[6]H)(NC[6]C)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(NC[6]C)	N(C[6]C[6]N[6])2(CH3)	C[6](N[6]C[6]Pt)(C[6]N[6]H)(NC[6]C){1|Ir<6>,1|C<3>,1|H<1>}	C[6](N[6]C[6]Pt)(C[6]C[6]H)(NC[6]C){1|C<3>,2|H<1>}	121.1560	0.000	1	121.1560	0.000	1	121.0334	5.322	14	121.0334	5.322	14	123.3301	24.817	36	123.3301	24.817	36
956	762	818	0:SP2_SP2_SP2	N	C[6]	C[5]	3:3:1:	3:3:3:	3:3:3:	C[5]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:N-3:	C[5,6a]-3:N[5]-3:N-3:	N(C[5]C[5,6a]N[5])(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(NC[5]H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Zn)(NC[6]H)	N(C[5]C[5,6a]N[5])(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(NC[5]H){1|C<3>,1|H<1>,1|N<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Zn)(NC[6]H){1|N<3>,2|C<3>,2|H<1>}	129.6160	0.000	1	129.6160	0.000	1	129.6160	0.000	1	129.6160	0.000	1	126.6380	17.737	2	126.6380	17.737	2
956	762	818	0:SP2_SP2_SP2	N	C[6]	C[5]	3:3:1:	4:3:3:	3:3:3:	C[5]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:N-3:	C[5,6a]-3:C[5,6a]-3:N-3:	N(C[5]C[5,6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(NC[5]O)	C[5](C[5,6a]C[5,6a]C[6a])2(NC[6]O)	N(C[5]C[5,6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(NC[5]O){1|C<4>,4|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])2(NC[6]O){2|H<1>,4|C<3>}	123.6600	0.000	1	123.6600	0.000	1	123.6600	0.000	1	123.6600	0.000	1	126.6380	17.737	2	126.6380	17.737	2
956	762	856	0:SP2_SP2_SP3	N	C[6,6]	N[6]	3:4:3:	4:4:3:	4:4:3:	C[6,6]-3:Ga-4:N[6]-3:	C[3x6]-4:C[3x6]-4:N-3:	C[6]-4:C[6]-4:N-3:	N(C[6,6]C[3x6]2)(GaC[6a]2C)(N[6]C[6]2)	C[6,6](C[3x6]C[6,6]2H)2(NN[6]Ga)	N[6](C[6]C[6]HH)2(NC[6,6]Ga)	N(C[6,6]C[3x6]2)(GaC[6a]2C)(N[6]C[6]2)	C[6,6](C[3x6]C[6,6]2H)2(NN[6]Ga){2|C<4>,8|H<1>}	N[6](C[6]C[6]HH)2(NC[6,6]Ga){1|C<4>,4|H<1>}	113.4080	0.000	1	113.4080	0.000	1	113.4080	0.000	1	113.4080	0.000	1	113.4080	0.000	1	113.4080	0.000	1
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	2:2:3:	3:	C[6]-3:O-1:O-1:	C[6]-2:C[6]-2:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6])2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6])2(NOO){1|C<2>}	O(NC[6]O)	121.1678	3.089	6	120.5113	8.298	8	120.5113	8.298	8	120.5113	8.298	8	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	2:2:3:	3:	C[6]-3:O-1:O-1:	C[6]-2:C[6]-2:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6])2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6])2(NOO){1|C<3>}	O(NC[6]O)	118.5415	0.173	2	120.5113	8.298	8	120.5113	8.298	8	120.5113	8.298	8	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:2:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-2:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[5]C[6])(C[6]C[6])(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[5]C[6])(C[6]C[6])(NOO){1|C<3>,2|C<2>}	O(NC[6]O)	117.9610	0.209	2	117.9610	0.044	2	118.0957	2.538	12	118.1542	1.991	16	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:2:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-2:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(NOO){1|C<3>,2|H<1>}	O(NC[6]O)	118.0162	1.423	4	117.9581	3.261	8	118.0957	2.538	12	118.1542	1.991	16	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:2:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-2:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(NOO){1|C<3>,2|N<3>}	O(NC[6]O)	118.3930	0.129	2	117.9581	3.261	8	118.0957	2.538	12	118.1542	1.991	16	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:2:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-2:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(NOO){3|C<3>}	O(NC[6]O)	117.4070	3.967	2	117.9581	3.261	8	118.0957	2.538	12	118.1542	1.991	16	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:2:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-2:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]O)(C[6]C[6])(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]O)(C[6]C[6])(NOO){1|C<3>,2|N<3>}	O(NC[6]O)	118.7805	1.982	2	118.7805	3.928	2	118.0957	2.538	12	118.1542	1.991	16	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:2:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:N[6]-2:N-3:	N-3:	N(C[6]C[6]N[6])(O)2	C[6](C[6]N[6]N)(N[6]C[6])(NOO)	O(NC[6]O)	N(C[6]C[6]N[6])(O)2	C[6](C[6]N[6]N)(N[6]C[6])(NOO){1|C<3>,1|N<3>,1|O<1>}	O(NC[6]O)	118.3298	0.770	4	118.3298	0.592	4	118.3298	0.592	4	118.1542	1.991	16	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[5,6]-3:C[5,6]-3:N-3:	N-3:	N(C[6]C[5,6]2)(O)2	C[6](C[5,6]C[5,6]S[5])2(NOO)	O(NC[6]O)	N(C[6]C[5,6]2)(O)2	C[6](C[5,6]C[5,6]S[5])2(NOO){1|C<3>,2|N<2>,2|S<2>}	O(NC[6]O)	117.1001	2.060	8	117.1001	4.242	8	117.1001	4.242	8	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[5,6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[5,6]C[6])(O)2	C[6](C[5,6]N[5,6]N[5])(C[6]C[6]H)(NOO)	O(NC[6]O)	N(C[6]C[5,6]C[6])(O)2	C[6](C[5,6]N[5,6]N[5])(C[6]C[6]H)(NOO){2|C<3>,3|C<4>}	O(NC[6]O)	117.4055	0.848	2	117.4055	0.719	2	118.0790	1.105	10	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[5,6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[5,6]C[6])(O)2	C[6](C[5,6]N[5,6]O[5])(C[6]C[6]H)(NOO)	O(NC[6]O)	N(C[6]C[5,6]C[6])(O)2	C[6](C[5,6]N[5,6]O[5])(C[6]C[6]H)(NOO){1|Si<5>,1|C<3>,2|C<4>}	O(NC[6]O)	118.2474	1.075	8	118.2474	1.156	8	118.0790	1.105	10	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[5a,6]-3:C[5a,6]-3:N-3:	N-3:	N(C[6]C[5a,6]2)(O)2	C[6](C[5a,6]N[5a,6]C[5a])2(NOO)	O(NC[6]O)	N(C[6]C[5a,6]2)(O)2	C[6](C[5a,6]N[5a,6]C[5a])2(NOO){1|B<4>,2|H<1>,4|C<3>}	O(NC[6]O)	119.7610	1.175	2	119.7610	1.381	2	119.7610	1.381	2	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[5a,6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[5a,6]C[6])(O)2	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(NOO)	O(NC[6]O)	N(C[6]C[5a,6]C[6])(O)2	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(NOO){1|C<3>,1|H<1>,2|N<3>}	O(NC[6]O)	118.2135	0.350	2	118.3552	0.089	4	118.6193	0.227	6	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[5a,6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[5a,6]C[6])(O)2	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(NOO)	O(NC[6]O)	N(C[6]C[5a,6]C[6])(O)2	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(NOO){1|C<4>,1|N<2>,1|N<3>,1|O<2>}	O(NC[6]O)	118.4970	0.250	2	118.3552	0.089	4	118.6193	0.227	6	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[5a,6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[5a,6]C[6])(O)2	C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[5a,6]N)(NOO)	O(NC[6]O)	N(C[6]C[5a,6]C[6])(O)2	C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[5a,6]N)(NOO){1|C<3>,1|N<3>,2|N<2>}	O(NC[6]O)	119.1475	0.185	2	119.1475	0.034	2	118.6193	0.227	6	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6,6a]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6,6a]C[6])(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6,6a]C[6])(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(NOO){1|N<3>,2|C<3>,2|H<1>}	O(NC[6]O)	118.2763	1.005	6	118.2763	1.010	6	118.2763	1.010	6	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6,6]H)(C[6]N[6]N)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6,6]H)(C[6]N[6]N)(NOO){1|C<3>,2|C<4>}	O(NC[6]O)	120.4525	1.397	4	120.4525	1.951	4	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6,6a]O)(C[6]C[6]2)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6,6a]O)(C[6]C[6]2)(NOO){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	O(NC[6]O)	117.4027	1.110	4	117.4027	1.233	4	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]Br)(C[6]C[6]C)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]Br)(C[6]C[6]C)(NOO){1|C<3>,1|H<1>,1|O<1>}	O(NC[6]O)	117.8920	0.345	2	117.8920	0.119	2	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]C)(C[6]C[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]C)(C[6]C[6]H)(NOO){1|H<1>,1|N<2>,1|N<3>}	O(NC[6]O)	118.4930	0.940	2	118.3629	0.647	62	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]C)(C[6]C[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]C)(C[6]C[6]H)(NOO){1|N<3>,2|H<1>}	O(NC[6]O)	118.3586	0.808	60	118.3629	0.647	62	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]C)(C[6]C[6]N)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]C)(C[6]C[6]N)(NOO){1|C<4>,4|H<1>}	O(NC[6]O)	117.9550	0.887	2	117.9550	0.786	2	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]C)(C[6]C[6]O)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]C)(C[6]C[6]O)(NOO){1|N<3>,2|C<3>}	O(NC[6]O)	118.9015	0.050	2	118.9015	0.003	2	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]C)(C[6]N[6]N)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]C)(C[6]N[6]N)(NOO){1|C<3>,2|H<1>}	O(NC[6]O)	117.8080	0.044	2	117.8080	0.002	2	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]C)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]C)2(NOO){1|N<3>,2|C<3>}	O(NC[6]O)	118.6290	0.321	2	118.6290	0.103	2	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]F)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]F)2(NOO){1|N<3>,2|H<1>}	O(NC[6]O)	117.2840	0.754	2	117.2840	0.568	2	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(NOO){1|C<2>,2|N<3>}	O(NC[6]O)	118.7315	0.457	2	118.7683	1.060	1477	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(NOO){1|C<3>,1|H<1>,1|N<3>}	O(NC[6]O)	119.2979	0.720	34	118.7683	1.060	1477	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(NOO){1|C<3>,2|H<1>}	O(NC[6]O)	119.8197	0.947	4	118.7683	1.060	1477	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(NOO){1|C<3>,2|N<3>}	O(NC[6]O)	118.7434	1.030	1360	118.7683	1.060	1477	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(NOO){1|H<1>,2|C<3>}	O(NC[6]O)	118.7965	1.011	4	118.7683	1.060	1477	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(NOO){1|N<3>,2|C<3>}	O(NC[6]O)	118.9288	1.068	73	118.7683	1.060	1477	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6]S)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6]S)(NOO){1|C<3>,1|H<1>,2|N<3>}	O(NC[6]O)	117.1303	0.468	4	117.1303	0.219	4	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(NOO){1|C<3>,2|H<1>}	O(NC[6]O)	118.1246	0.668	12	118.0098	0.840	30	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(NOO){1|Co<5>,1|C<3>,1|H<1>}	O(NC[6]O)	118.0315	0.146	2	118.0098	0.840	30	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(NOO){1|Ir<6>,1|C<3>,1|H<1>}	O(NC[6]O)	118.4490	0.904	4	118.0098	0.840	30	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(NOO){1|Ni<5>,1|C<3>,1|H<1>}	O(NC[6]O)	117.9197	1.907	4	118.0098	0.840	30	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(NOO){1|Pd<4>,1|C<3>,1|H<1>}	O(NC[6]O)	117.8855	1.552	2	118.0098	0.840	30	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(NOO){1|Pt<4>,1|C<3>,1|H<1>}	O(NC[6]O)	117.6428	0.571	4	118.0098	0.840	30	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(NOO){1|Zn<5>,1|C<3>,1|H<1>}	O(NC[6]O)	117.4590	0.737	2	118.0098	0.840	30	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]N)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]N)(NOO){1|C<3>,1|N<3>,1|O<1>}	O(NC[6]O)	119.0895	0.095	4	118.4363	0.477	40	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]N)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]N)(NOO){1|C<3>,2|H<1>}	O(NC[6]O)	118.3637	0.690	36	118.4363	0.477	40	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO){1|C<3>,1|C<4>,1|H<1>}	O(NC[6]O)	118.9433	0.236	6	118.4330	0.486	955	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO){1|C<3>,1|H<1>,1|N<3>}	O(NC[6]O)	118.4376	0.838	48	118.4330	0.486	955	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO){1|C<3>,1|H<1>,1|O<1>}	O(NC[6]O)	118.7960	0.280	4	118.4330	0.486	955	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO){1|C<3>,1|H<1>}	O(NC[6]O)	118.2700	0.215	4	118.4330	0.486	955	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO){1|C<3>,1|N<3>,1|S<4>}	O(NC[6]O)	118.9460	0.559	2	118.4330	0.486	955	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO){1|C<3>,2|H<1>}	O(NC[6]O)	119.0200	0.617	64	118.4330	0.486	955	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO){1|C<3>,2|N<3>}	O(NC[6]O)	118.3887	0.551	669	118.4330	0.486	955	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO){1|C<4>,1|H<1>,1|N<3>}	O(NC[6]O)	114.3928	4.212	4	118.4330	0.486	955	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO){1|C<4>,2|C<3>}	O(NC[6]O)	118.8150	0.044	2	118.4330	0.486	955	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO){1|C<4>,2|N<3>}	O(NC[6]O)	119.0400	0.069	2	118.4330	0.486	955	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO){1|Cl<1>,1|H<1>,1|N<3>}	O(NC[6]O)	118.0185	0.251	2	118.4330	0.486	955	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO){1|H<1>,1|I<1>,1|N<3>}	O(NC[6]O)	119.0270	0.096	4	118.4330	0.486	955	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO){1|H<1>,2|C<3>}	O(NC[6]O)	118.7639	0.429	52	118.4330	0.486	955	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO){1|H<1>,2|N<3>}	O(NC[6]O)	118.4105	0.136	2	118.4330	0.486	955	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO){1|N<3>,2|C<3>}	O(NC[6]O)	118.3650	0.571	58	118.4330	0.486	955	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO){1|N<3>,2|H<1>}	O(NC[6]O)	117.7402	0.495	23	118.4330	0.486	955	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO){1|O<2>,2|C<3>}	O(NC[6]O)	118.9840	0.371	2	118.4330	0.486	955	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO){2|Cl<1>,1|N<3>}	O(NC[6]O)	117.6720	0.095	2	118.4330	0.486	955	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(NOO){3|C<3>}	O(NC[6]O)	118.9754	0.510	5	118.4330	0.486	955	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]N)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]N)2(NOO){1|N<3>,2|H<1>}	O(NC[6]O)	119.7465	0.235	2	119.7465	0.055	2	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]N[6])(C[6]C[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]N[6])(C[6]C[6]H)(NOO){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	O(NC[6]O)	117.4475	0.551	2	117.5506	0.459	14	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]N[6])(C[6]C[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]N[6])(C[6]C[6]H)(NOO){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(NC[6]O)	117.4633	0.844	4	117.5506	0.459	14	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]N[6])(C[6]C[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]N[6])(C[6]C[6]H)(NOO){1|Pt<4>,1|H<1>,1|N<3>,2|C<3>}	O(NC[6]O)	117.6200	0.701	8	117.5506	0.459	14	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]O)(C[6]N[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]O)(C[6]N[6]H)(NOO){1|C<3>,2|H<1>}	O(NC[6]O)	118.4115	0.787	2	118.4115	0.619	2	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]O)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]O)2(NOO){1|C<3>,2|H<1>}	O(NC[6]O)	119.5168	1.455	4	119.2198	1.884	82	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]O)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]O)2(NOO){1|C<3>,2|N<3>}	O(NC[6]O)	119.2045	1.377	78	119.2198	1.884	82	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]N[6])(C[6]C[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]N[6])(C[6]C[6]H)(NOO){1|H<1>,1|N<2>,1|O<1>,2|C<3>}	O(NC[6]O)	117.8585	0.762	2	117.8585	0.580	2	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]N[5,6]H)(C[6]C[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]N[5,6]H)(C[6]C[6]H)(NOO){1|C<3>,1|C<4>,1|H<1>}	O(NC[6]O)	118.0365	0.774	6	118.0365	0.600	6	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]N[6]2)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]N[6]2)2(NOO){1|C<3>,1|H<1>,4|C<4>}	O(NC[6]O)	119.2015	1.494	2	119.2015	2.232	2	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]N[6]H)(C[6]N[6]O)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]N[6]H)(C[6]N[6]O)(NOO){1|C<3>,1|H<1>}	O(NC[6]O)	119.5300	0.850	6	119.5300	0.723	6	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]N[6]N)(C[6]N[6]O)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]N[6]N)(C[6]N[6]O)(NOO){1|C<3>,1|H<1>}	O(NC[6]O)	120.2410	0.499	4	120.2410	0.249	4	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]N[6]N)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]N[6]N)2(NOO){1|C<3>,1|O<1>,1|O<2>}	O(NC[6]O)	119.3670	0.676	4	119.3670	0.457	4	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]N[6]O)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]N[6]O)2(NOO){1|C<3>,1|H<1>}	O(NC[6]O)	119.4020	0.752	8	119.7908	0.513	28	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]N[6]O)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]N[6]O)2(NOO){1|C<3>,2|H<1>}	O(NC[6]O)	120.0108	0.661	18	119.7908	0.513	28	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]N[6]O)2(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]N[6]O)2(NOO){1|C<3>}	O(NC[6]O)	119.3655	0.128	2	119.7908	0.513	28	118.6451	0.924	2740	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:N[6]-3:N-3:	N-3:	N(C[6]C[6]N[6])(O)2	C[6](C[6]N[6]N)(N[6]C[6]O)(NOO)	O(NC[6]O)	N(C[6]C[6]N[6])(O)2	C[6](C[6]N[6]N)(N[6]C[6]O)(NOO){1|C<3>,1|N<3>}	O(NC[6]O)	116.6850	1.148	4	116.6850	1.318	4	116.6850	1.318	4	118.6358	0.945	2776	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:4:3:	3:	C[6]-3:O-1:O-1:	C[5,6]-3:C[6]-4:N-3:	N-3:	N(C[6]C[5,6]C[6])(O)2	C[6](C[5,6]N[5,6]N[5])(C[6]C[6]HH)(NOO)	O(NC[6]O)	N(C[6]C[5,6]C[6])(O)2	C[6](C[5,6]N[5,6]N[5])(C[6]C[6]HH)(NOO){1|C<3>,2|H<1>,3|C<4>}	O(NC[6]O)	119.6415	0.476	2	119.8045	5.021	6	119.6205	5.010	12	119.1299	4.034	20	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:4:3:	3:	C[6]-3:O-1:O-1:	C[5,6]-3:C[6]-4:N-3:	N-3:	N(C[6]C[5,6]C[6])(O)2	C[6](C[5,6]N[5,6]N[5])(C[6]C[6]HH)(NOO)	O(NC[6]O)	N(C[6]C[5,6]C[6])(O)2	C[6](C[5,6]N[5,6]N[5])(C[6]C[6]HH)(NOO){2|H<1>,4|C<4>}	O(NC[6]O)	119.8860	2.875	4	119.8045	5.021	6	119.6205	5.010	12	119.1299	4.034	20	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:4:3:	3:	C[6]-3:O-1:O-1:	C[5,6]-3:C[6]-4:N-3:	N-3:	N(C[6]C[5,6]C[6])(O)2	C[6](C[5,6]N[5,6]N[5])(C[6]N[6]HH)(NOO)	O(NC[6]O)	N(C[6]C[5,6]C[6])(O)2	C[6](C[5,6]N[5,6]N[5])(C[6]N[6]HH)(NOO){5|C<4>}	O(NC[6]O)	119.8755	2.973	4	119.8755	8.838	4	119.6205	5.010	12	119.1299	4.034	20	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:4:3:	3:	C[6]-3:O-1:O-1:	C[5,6]-3:C[6]-4:N-3:	N-3:	N(C[6]C[5,6]C[6])(O)2	C[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H)(NOO)	O(NC[6]O)	N(C[6]C[5,6]C[6])(O)2	C[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H)(NOO){1|S<2>,2|C<4>,4|C<3>}	O(NC[6]O)	118.5585	0.876	2	118.5585	0.768	2	119.6205	5.010	12	119.1299	4.034	20	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:4:3:	3:	C[6]-3:O-1:O-1:	C[6,6]-3:C[6]-4:N-3:	N-3:	N(C[6]C[6,6]C[6])(O)2	C[6](C[6,6]N[6,6]S[6])(C[6]C[6a]C[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6,6]C[6])(O)2	C[6](C[6,6]N[6,6]S[6])(C[6]C[6a]C[6]H)(NOO){2|C<4>,4|C<3>}	O(NC[6]O)	119.0890	1.286	2	119.0890	1.653	2	119.0890	1.653	2	119.1299	4.034	20	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:4:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-4:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[5,5,6]H)(C[6]C[6]CH)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[5,5,6]H)(C[6]C[6]CH)(NOO){1|N<3>,2|C<3>,2|H<1>}	O(NC[6]O)	118.0275	1.843	2	118.0275	3.398	2	118.1622	2.276	6	119.1299	4.034	20	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:4:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-4:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6,6a]H)(C[6]S[6]CH)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6,6a]H)(C[6]S[6]CH)(NOO){2|C<3>}	O(NC[6]O)	118.0580	1.529	2	118.0580	2.337	2	118.1622	2.276	6	119.1299	4.034	20	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	3:4:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-4:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(NOO){1|C<4>,1|H<1>,1|S<4>,3|C<3>}	O(NC[6]O)	118.4010	2.339	2	118.4010	5.471	2	118.1622	2.276	6	119.1299	4.034	20	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:2:3:	3:	C[6]-3:O-1:O-1:	C[6,6]-4:N[6]-2:N-3:	N-3:	N(C[6]C[6,6]N[6])(O)2	C[6](C[6,6]O[6,6]C[6]H)(N[6]O[6])(NOO)	O(NC[6]O)	N(C[6]C[6,6]N[6])(O)2	C[6](C[6,6]O[6,6]C[6]H)(N[6]O[6])(NOO){1|C<3>,1|C<4>,2|H<1>}	O(NC[6]O)	117.6048	2.323	10	117.6048	5.398	10	117.6048	5.398	10	117.6048	5.398	10	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[5,6]-4:C[5,6]-3:N-3:	N-3:	N(C[6]C[5,6]2)(O)2	C[6](C[5,6]C[5,6,6]C[5,6a]H)(C[5,6]N[5,6]N[5])(NOO)	O(NC[6]O)	N(C[6]C[5,6]2)(O)2	C[6](C[5,6]C[5,6,6]C[5,6a]H)(C[5,6]N[5,6]N[5])(NOO){1|H<1>,3|C<3>,4|C<4>}	O(NC[6]O)	120.5935	1.658	2	120.5935	2.750	2	120.1225	1.528	14	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[5,6]-4:C[5,6]-3:N-3:	N-3:	N(C[6]C[5,6]2)(O)2	C[6](C[5,6]C[5,6a]C[5]C[6])(C[5,6]N[5,6]N[5])(NOO)	O(NC[6]O)	N(C[6]C[5,6]2)(O)2	C[6](C[5,6]C[5,6a]C[5]C[6])(C[5,6]N[5,6]N[5])(NOO){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	O(NC[6]O)	120.0266	1.168	8	120.0266	1.365	8	120.1225	1.528	14	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[5,6]-4:C[5,6]-3:N-3:	N-3:	N(C[6]C[5,6]2)(O)2	C[6](C[5,6]N[5,6]C[5]H)(C[5,6]N[5,6]N[5])(NOO)	O(NC[6]O)	N(C[6]C[5,6]2)(O)2	C[6](C[5,6]N[5,6]C[5]H)(C[5,6]N[5,6]N[5])(NOO){1|C<3>,2|H<1>,5|C<4>}	O(NC[6]O)	120.1855	2.196	2	120.1855	4.821	2	120.1225	1.528	14	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[5,6]-4:C[5,6]-3:N-3:	N-3:	N(C[6]C[5,6]2)(O)2	C[6](C[5,6]O[5,6]C[5]H)(C[5,6]N[5,6]N[5])(NOO)	O(NC[6]O)	N(C[6]C[5,6]2)(O)2	C[6](C[5,6]O[5,6]C[5]H)(C[5,6]N[5,6]N[5])(NOO){2|H<1>,5|C<4>}	O(NC[6]O)	119.9720	1.472	2	119.9720	2.167	2	120.1225	1.528	14	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[5,6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[5,6]C[6])(O)2	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6,6]H)(NOO)	O(NC[6]O)	N(C[6]C[5,6]C[6])(O)2	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6,6]H)(NOO){2|C<4>,4|C<3>}	O(NC[6]O)	118.0165	0.946	4	118.0165	0.895	4	118.7646	1.373	9	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[5,6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[5,6]C[6])(O)2	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]O[6]N)(NOO)	O(NC[6]O)	N(C[6]C[5,6]C[6])(O)2	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]O[6]N)(NOO){1|N<3>,1|O<1>,4|C<3>}	O(NC[6]O)	119.8105	1.873	2	119.8105	3.509	2	118.7646	1.373	9	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[5,6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[5,6]C[6])(O)2	C[6](C[5,6]C[6]O[5]2)(C[6]C[6]H)(NOO)	O(NC[6]O)	N(C[6]C[5,6]C[6])(O)2	C[6](C[5,6]C[6]O[5]2)(C[6]C[6]H)(NOO){1|C<3>,2|C<4>,2|N<3>}	O(NC[6]O)	119.0647	0.215	3	119.0647	0.046	3	118.7646	1.373	9	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6,6]-4:C[5,6]-3:N-3:	N-3:	N(C[6]C[5,6]C[6,6])(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[5,6]N[5,6]N[5])(NOO)	O(NC[6]O)	N(C[6]C[5,6]C[6,6])(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[5,6]N[5,6]N[5])(NOO){4|H<1>,5|C<4>}	O(NC[6]O)	120.2220	2.019	2	120.2220	4.078	2	119.9530	3.274	8	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6,6]-4:C[5,6]-3:N-3:	N-3:	N(C[6]C[5,6]C[6,6])(O)2	C[6](C[6,6]N[6,6]C[6]H)(C[5,6]N[5,6]N[5])(NOO)	O(NC[6]O)	N(C[6]C[5,6]C[6,6])(O)2	C[6](C[6,6]N[6,6]C[6]H)(C[5,6]N[5,6]N[5])(NOO){1|C<3>,2|H<1>,5|C<4>}	O(NC[6]O)	120.0905	1.952	2	119.8725	3.556	4	119.9530	3.274	8	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6,6]-4:C[5,6]-3:N-3:	N-3:	N(C[6]C[5,6]C[6,6])(O)2	C[6](C[6,6]N[6,6]C[6]H)(C[5,6]N[5,6]N[5])(NOO)	O(NC[6]O)	N(C[6]C[5,6]C[6,6])(O)2	C[6](C[6,6]N[6,6]C[6]H)(C[5,6]N[5,6]N[5])(NOO){1|N<3>,2|H<1>,5|C<4>}	O(NC[6]O)	119.6545	2.582	2	119.8725	3.556	4	119.9530	3.274	8	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6,6]-4:C[5,6]-3:N-3:	N-3:	N(C[6]C[5,6]C[6,6])(O)2	C[6](C[6,6]O[6,6]C[6]H)(C[5,6]N[5,6]N[5])(NOO)	O(NC[6]O)	N(C[6]C[5,6]C[6,6])(O)2	C[6](C[6,6]O[6,6]C[6]H)(C[5,6]N[5,6]N[5])(NOO){2|H<1>,5|C<4>}	O(NC[6]O)	119.8450	2.824	2	119.8450	7.976	2	119.9530	3.274	8	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6,6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6,6]C[6])(O)2	C[6](C[6,6]C[3x6]C[6]H)(C[6]C[6,6a]H)(NOO)	O(NC[6]O)	N(C[6]C[6,6]C[6])(O)2	C[6](C[6,6]C[3x6]C[6]H)(C[6]C[6,6a]H)(NOO){1|C<4>,2|H<1>,4|C<3>}	O(NC[6]O)	118.7950	1.474	2	118.7950	2.172	2	119.3518	2.729	14	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6,6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6,6]C[6])(O)2	C[6](C[6,6]C[5a,6]N[6,6]C[6])(C[6]C[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6,6]C[6])(O)2	C[6](C[6,6]C[5a,6]N[6,6]C[6])(C[6]C[6]H)(NOO){1|N<2>,1|N<3>,1|O<1>,4|C<3>}	O(NC[6]O)	118.7865	2.326	2	118.7865	5.409	2	119.3518	2.729	14	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6,6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6,6]C[6])(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]N)(NOO)	O(NC[6]O)	N(C[6]C[6,6]C[6])(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]N)(NOO){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	O(NC[6]O)	121.1135	2.713	2	121.1135	7.361	2	119.3518	2.729	14	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6,6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6,6]C[6])(O)2	C[6](C[6,6]N[6,6]N[6]H)(C[6]N[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6,6]C[6])(O)2	C[6](C[6,6]N[6,6]N[6]H)(C[6]N[6]H)(NOO){1|C<3>,1|H<1>,3|C<4>}	O(NC[6]O)	119.1919	1.356	8	119.1919	1.838	8	119.3518	2.729	14	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[5]O[6]H)(C[6]C[6,6a]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[5]O[6]H)(C[6]C[6,6a]H)(NOO){1|Fe<10>,2|C<3>,2|C<4>}	O(NC[6]O)	118.1275	1.561	2	118.1275	2.435	2	119.2874	1.782	96	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6,6]C[5a]H)(C[6]O[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6,6]C[5a]H)(C[6]O[6]H)(NOO){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	O(NC[6]O)	118.4325	1.647	2	118.4325	2.712	2	119.2874	1.782	96	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]N)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]N)(NOO){4|C<3>}	O(NC[6]O)	119.7758	1.250	10	119.7758	1.562	10	119.2874	1.782	96	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6,6a]CH)(C[6]O[6]N)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6,6a]CH)(C[6]O[6]N)(NOO){2|C<3>}	O(NC[6]O)	119.8955	1.158	4	119.8955	1.340	4	119.2874	1.782	96	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]N)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]N)(NOO){4|C<3>}	O(NC[6]O)	119.7362	0.888	12	119.7362	0.789	12	119.2874	1.782	96	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6,6a]HS)(C[6]O[6]N)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6,6a]HS)(C[6]O[6]N)(NOO){2|C<3>}	O(NC[6]O)	119.7843	1.134	4	119.7843	1.286	4	119.2874	1.782	96	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]CH)(C[6]N[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]CH)(C[6]N[6]H)(NOO){1|C<3>,1|C<4>,1|N<3>}	O(NC[6]O)	118.5735	1.441	4	118.8158	2.041	6	119.2874	1.782	96	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]CH)(C[6]N[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6]CH)(C[6]N[6]H)(NOO){1|C<3>,1|C<4>,2|H<1>}	O(NC[6]O)	119.3005	1.808	2	118.8158	2.041	6	119.2874	1.782	96	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]N)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]N)(NOO){1|O<2>,5|C<3>}	O(NC[6]O)	118.7575	2.092	2	118.7575	4.378	2	119.2874	1.782	96	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(NOO){1|C<4>,2|C<3>,4|H<1>}	O(NC[6]O)	118.4665	0.639	2	118.4665	0.408	2	119.2874	1.782	96	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(NOO){1|H<1>,1|N<2>,3|C<3>}	O(NC[6]O)	119.2750	2.260	2	119.2750	5.107	2	119.2874	1.782	96	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(NOO){1|C<4>,1|N<3>,3|C<3>}	O(NC[6]O)	119.7589	1.271	8	119.6981	1.493	10	119.2874	1.782	96	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(NOO){1|C<4>,2|H<1>,3|C<3>}	O(NC[6]O)	119.4550	1.404	2	119.6981	1.493	10	119.2874	1.782	96	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(NOO){1|C<4>,1|N<3>,3|C<3>}	O(NC[6]O)	118.6090	0.445	4	118.6090	0.198	4	119.2874	1.782	96	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]O[6]N)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]O[6]N)(NOO){1|C<2>,3|C<3>}	O(NC[6]O)	119.5447	1.146	14	119.5447	1.313	14	119.2874	1.782	96	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]H)(NOO){1|S<4>,4|C<3>}	O(NC[6]O)	118.5375	0.552	2	118.5375	0.305	2	119.2874	1.782	96	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]H)(NOO){4|C<3>}	O(NC[6]O)	117.9850	1.397	2	117.9850	1.952	2	119.2874	1.782	96	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]H)(NOO){4|C<3>}	O(NC[6]O)	118.3346	1.281	8	118.3346	1.642	8	119.2874	1.782	96	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]H)(NOO){1|C<4>,4|C<3>}	O(NC[6]O)	118.7375	2.187	2	118.7375	4.783	2	119.2874	1.782	96	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(NOO){1|H<1>,1|N<2>,3|C<3>}	O(NC[6]O)	119.1795	3.419	2	119.1795	11.689	2	119.2874	1.782	96	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]N[6]HH)(C[6]N[6]N)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]N[6]HH)(C[6]N[6]N)(NOO){3|C<4>}	O(NC[6]O)	120.5405	2.010	4	120.5405	4.042	4	119.2874	1.782	96	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(O)2	C[6](C[6]O[6]HO)(C[6]C[6]H)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(O)2	C[6](C[6]O[6]HO)(C[6]C[6]H)(NOO){1|C<4>,1|H<1>,1|O<2>}	O(NC[6]O)	118.2535	0.213	2	118.2535	0.045	2	119.2874	1.782	96	119.3811	1.951	141	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:N-3:	N-3:	N(C[6]C[6]2)(OH)(O)	C[6](C[6]N[5,6]N)(C[6]C[6]CC)(NOO)	O(NC[6]O)	N(C[6]C[6]2)(OH)(O)	C[6](C[6]N[5,6]N)(C[6]C[6]CC)(NOO){2|C<4>,2|H<1>}	O(NC[6]O)	120.9280	0.000	1	120.9280	0.000	1	120.9280	0.000	1	120.9280	0.000	1	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]H)2(NC[6a]O)	O(NC[6a]C[6])	N(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]H)2(NC[6a]O){1|N<3>,2|H<1>}	O(NC[6a]C[6])	118.3526	1.471	10	118.6445	2.884	11	118.6445	2.884	11	118.6445	2.884	11	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]H)2(NC[6a]O)	O(NC[6a]C[6])	N(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]H)2(NC[6a]O){2|Br<1>,1|C<3>}	O(NC[6a]C[6])	121.5640	0.000	1	118.6445	2.884	11	118.6445	2.884	11	118.6445	2.884	11	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:3:1:	4:3:3:	3:	C[5]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(C[5]C[5,6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(NC[5]O)	O(NC[5]C[6])	N(C[5]C[5,6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(NC[5]O){1|C<4>,4|H<1>}	O(NC[5]C[6])	114.1770	0.000	1	114.1770	0.000	1	114.1770	0.000	1	114.1770	0.000	1	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:4:1:	3:2:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-2:N-3:	N-3:	N(C[6]C[6]2)(CC3)(O)	C[6](C[6]C[6]H)(C[6]C[6])(NCO)	O(NC[6]C)	N(C[6]C[6]2)(CC3)(O)	C[6](C[6]C[6]H)(C[6]C[6])(NCO){1|C<4>,1|N<3>}	O(NC[6]C)	115.6790	0.000	1	115.6790	0.000	1	115.6790	0.000	1	115.6790	0.000	1	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(CC3)(O)	C[6](C[6]C[6]H)2(NCO)	O(NC[6]C)	N(C[6]C[6]2)(CC3)(O)	C[6](C[6]C[6]H)2(NCO){1|C<3>,1|H<1>,1|N<3>}	O(NC[6]C)	116.6730	0.000	1	116.5718	0.136	6	116.5718	0.136	6	116.5718	0.136	6	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(CC3)(O)	C[6](C[6]C[6]H)2(NCO)	O(NC[6]C)	N(C[6]C[6]2)(CC3)(O)	C[6](C[6]C[6]H)2(NCO){1|C<4>,1|H<1>,1|N<3>}	O(NC[6]C)	115.9090	0.000	1	116.5718	0.136	6	116.5718	0.136	6	116.5718	0.136	6	118.6674	1.111	2991	118.6674	1.111	2991
956	762	863	0:SP2_SP2_SP2	N	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:N-3:	N-3:	N(C[6]C[6]2)(CC3)(O)	C[6](C[6]C[6]H)2(NCO)	O(NC[6]C)	N(C[6]C[6]2)(CC3)(O)	C[6](C[6]C[6]H)2(NCO){1|N<3>,2|H<1>}	O(NC[6]C)	116.7122	0.227	4	116.5718	0.136	6	116.5718	0.136	6	116.5718	0.136	6	118.6674	1.111	2991	118.6674	1.111	2991