956	762	952	0:SP2_SP2_SP3	N	C[6]	S	3:3:4:	2:2:3:	3:3:1:1:	C[6]-3:C[6a]-3:S-4:	S[6]-2:N[6]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]N[6]S[6])(C[6a]C[6a]2)(SC[6a]OO)	C[6](S[6]C[6,6])(N[6]C[6])(NC[6a]S)	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	N(C[6]N[6]S[6])(C[6a]C[6a]2)(SC[6a]OO)	C[6](S[6]C[6,6])(N[6]C[6])(NC[6a]S){1|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	120.3130	0.000	1	120.3130	0.000	1	120.3130	0.000	1	120.3130	0.000	1	123.6846	11.870	30	123.6846	11.870	30
956	762	952	0:SP2_SP2_SP3	N	C[6]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6a]-3:C[6]-3:S-4:	C[6]-3:C[6]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(C[6]C[6]2)(SCOO)	C[6](C[6]C[6]H)2(NC[6a]S)	S(NC[6a]C[6])(CF3)(O)2	N(C[6a]C[6a]2)(C[6]C[6]2)(SCOO)	C[6](C[6]C[6]H)2(NC[6a]S){1|C<3>,1|H<1>,1|O<2>}	S(NC[6a]C[6])(CF3)(O)2	120.9230	0.000	1	120.9230	0.000	1	120.9230	0.000	1	120.9230	0.000	1	123.6846	11.870	30	123.6846	11.870	30
956	762	952	0:SP2_SP2_SP3	N	C[6]	S	3:4:1:	3:2:3:	3:3:1:1:	C[6]-3:S-4:H-1:	N[6]-3:N[6]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]N[6]2)(SC[6a]OO)(H)	C[6](N[6]C[6]H)(N[6]C[6])(NHS)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]N[6]2)(SC[6a]OO)(H)	C[6](N[6]C[6]H)(N[6]C[6])(NHS){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	124.5559	1.365	7	124.5559	1.863	7	124.5559	1.863	7	124.5559	1.863	7	123.6846	11.870	30	123.6846	11.870	30
956	762	952	0:SP2_SP2_SP3	N	C[6]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6]-3:S-4:H-1:	C[6]-3:C[6]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2)(SC[6a]OO)(H)	C[6](C[6]C[6]H)2(NHS)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2)(SC[6a]OO)(H)	C[6](C[6]C[6]H)2(NHS){1|N<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	126.9443	1.311	6	126.9443	1.718	6	126.9443	1.718	6	126.0517	7.110	13	123.6846	11.870	30	123.6846	11.870	30
956	762	952	0:SP2_SP2_SP3	N	C[6]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6]-3:S-4:H-1:	C[6]-3:N[6]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]N[6])(SC[6a]OO)(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(NHS)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]N[6])(SC[6a]OO)(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(NHS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	125.0490	2.322	4	126.1697	7.019	6	125.2866	11.309	7	126.0517	7.110	13	123.6846	11.870	30	123.6846	11.870	30
956	762	952	0:SP2_SP2_SP3	N	C[6]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6]-3:S-4:H-1:	C[6]-3:N[6]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]N[6])(SC[6a]OO)(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(NHS)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]N[6])(SC[6a]OO)(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	128.4110	1.962	2	126.1697	7.019	6	125.2866	11.309	7	126.0517	7.110	13	123.6846	11.870	30	123.6846	11.870	30
956	762	952	0:SP2_SP2_SP3	N	C[6]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6]-3:S-4:H-1:	C[6]-3:N[6]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]N[6])(SC[6a]OO)(H)	C[6](C[6]C[6a]C[6])(N[6]C[6]S)(NHS)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]N[6])(SC[6a]OO)(H)	C[6](C[6]C[6a]C[6])(N[6]C[6]S)(NHS){2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	119.9880	0.000	1	119.9880	0.000	1	125.2866	11.309	7	126.0517	7.110	13	123.6846	11.870	30	123.6846	11.870	30
956	762	952	0:SP2_SP2_SP3	N	C[6]	S	3:4:1:	4:3:3:	3:3:1:1:	C[6]-3:S-4:H-1:	C[6]-4:C[6]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2)(SC[6a]OO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]H)(NHS)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2)(SC[6a]OO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]H)(NHS){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	123.7320	0.000	1	123.7320	0.000	1	123.7320	0.000	1	123.7320	0.000	1	123.6846	11.870	30	123.6846	11.870	30
956	762	952	0:SP2_SP2_SP3	N	C[6]	S	3:4:4:	3:2:3:	3:3:1:1:	C[6]-3:C-4:S-4:	C[6]-3:O[6]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	C[6](C[6]C[5,6]C[6a])(O[6]C[6])(NCS)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	C[6](C[6]C[5,6]C[6a])(O[6]C[6])(NCS){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	118.2125	0.629	2	118.2125	0.395	2	118.0083	0.323	3	118.9016	2.101	5	123.6846	11.870	30	123.6846	11.870	30
956	762	952	0:SP2_SP2_SP3	N	C[6]	S	3:4:4:	3:2:3:	3:3:1:1:	C[6]-3:C-4:S-4:	C[6]-3:O[6]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	C[6](C[6]C[6,6]C[6a])(O[6]C[6])(NCS)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	C[6](C[6]C[6,6]C[6a])(O[6]C[6])(NCS){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	117.6000	0.000	1	117.6000	0.000	1	118.0083	0.323	3	118.9016	2.101	5	123.6846	11.870	30	123.6846	11.870	30
956	762	952	0:SP2_SP2_SP3	N	C[6]	S	3:4:4:	3:2:3:	3:3:1:1:	C[6]-3:S-4:C-4:	C[6]-3:N[6]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]N[6])(SC[6a]OO)(CH3)	C[6](C[6]C[6a]C[6])(N[6]C[6,6])(NCS)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]N[6])(SC[6a]OO)(CH3)	C[6](C[6]C[6a]C[6])(N[6]C[6,6])(NCS){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	121.1830	0.000	1	121.1830	0.000	1	121.1830	0.000	1	118.9016	2.101	5	123.6846	11.870	30	123.6846	11.870	30
956	762	952	0:SP2_SP2_SP3	N	C[6]	S	3:4:4:	3:2:3:	3:3:1:1:	C[6]-3:S-4:C-4:	C[6]-3:O[6]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]O[6])(SC[6a]OO)(CCHH)	C[6](C[6]C[6,6a]C)(O[6]C[6])(NCS)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]O[6])(SC[6a]OO)(CCHH)	C[6](C[6]C[6,6a]C)(O[6]C[6])(NCS){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	119.3000	0.000	1	119.3000	0.000	1	119.3000	0.000	1	118.9016	2.101	5	123.6846	11.870	30	123.6846	11.870	30
956	762	952	0:SP2_SP2_SP3	N	C[6]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6]-3:C-4:S-4:	C[6,6a]-3:C[6]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6,6a]C[6])(CC[6a]HH)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(NCS)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6,6a]C[6])(CC[6a]HH)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(NCS){1|O<2>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	120.2490	2.048	2	120.2490	4.193	2	120.2490	4.193	2	120.2490	4.193	2	123.6846	11.870	30	123.6846	11.870	30
956	762	952	0:SP3_SP2_SP3	N	C[6]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6]-3:S-4:H-1:	C[6]-3:C[6]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2)(SC[6a]OO)(H)	C[6](C[6]C[6]H)2(NHS)	S(C[6a]C[6a]2)(NC[6]H)(O)2	N(C[6]C[6]2)(SC[6a]OO)(H)	C[6](C[6]C[6]H)2(NHS){1|N<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]H)(O)2	126.9460	0.000	1	126.9460	0.000	1	126.9460	0.000	1	126.9460	0.000	1	119.9592	15.852	5	119.9592	15.852	5
956	762	952	0:SP3_SP2_SP3	N	C[6]	S	3:4:1:	4:3:3:	3:4:1:1:	C[6]-3:S-4:H-1:	C[6]-4:C[6]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6]C[6]2)(SCOO)(H)	C[6](C[6]C[6]HO)(C[6]C[6]C)(NHS)	S(NC[6]H)(CC3)(O)2	N(C[6]C[6]2)(SCOO)(H)	C[6](C[6]C[6]HO)(C[6]C[6]C)(NHS){1|C<4>,4|H<1>}	S(NC[6]H)(CC3)(O)2	117.9330	0.000	1	117.9330	0.000	1	117.9330	0.000	1	117.9330	0.000	1	119.9592	15.852	5	119.9592	15.852	5
956	762	952	0:SP3_SP2_SP3	N	C[6]	S	3:4:4:	2:3:3:	3:3:1:1:	C[6]-3:C-4:S-4:	O[6]-2:C[6]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	C[6](O[6]C[6,6a])(C[6]C[6]H)(NCS)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	C[6](O[6]C[6,6a])(C[6]C[6]H)(NCS){1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	117.3900	0.000	1	117.3900	0.000	1	117.3900	0.000	1	117.3900	0.000	1	119.9592	15.852	5	119.9592	15.852	5
956	762	952	0:SP3_SP2_SP3	N	C[6]	S	3:4:4:	3:2:3:	3:3:1:1:	C[6]-3:C-4:S-4:	C[6]-3:O[6]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	C[6](C[6]C[6,6]C[6a])(O[6]C[6])(NCS)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	C[6](C[6]C[6,6]C[6a])(O[6]C[6])(NCS){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	119.4800	0.000	1	119.4800	0.000	1	119.4800	0.000	1	118.7635	1.027	2	119.9592	15.852	5	119.9592	15.852	5
956	762	952	0:SP3_SP2_SP3	N	C[6]	S	3:4:4:	3:2:3:	3:3:1:1:	C[6]-3:S-4:C-4:	C[6]-3:O[6]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]O[6])(SC[6a]OO)(CH3)	C[6](C[6]C[6a]C[6])(O[6]C[6])(NCS)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]O[6])(SC[6a]OO)(CH3)	C[6](C[6]C[6a]C[6])(O[6]C[6])(NCS){1|C<4>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(NC[6]C)(O)2	118.0470	0.000	1	118.0470	0.000	1	118.0470	0.000	1	118.7635	1.027	2	119.9592	15.852	5	119.9592	15.852	5
956	762	956	0:SP2_SP2_SP2	N	C[6]	N	3:3:1:	2:3:3:	3:3:1:	C[6]-3:N-3:H-1:	N[6]-2:C[6]-3:N-3:	C-3:N-3:H-1:	N(C[6]C[6]N[6])(NCH)(H)	C[6](N[6]C[6,6a])(C[6]N[6]S)(NHN)	N(CC[6a]O)(NC[6]H)(H)	N(C[6]C[6]N[6])(NCH)(H)	C[6](N[6]C[6,6a])(C[6]N[6]S)(NHN){1|H<1>,2|C<3>}	N(CC[6a]O)(NC[6]H)(H)	120.4060	0.000	1	120.4060	0.000	1	120.4060	0.000	1	120.4060	0.000	1	120.6123	10.576	12	120.6123	10.576	12
956	762	956	0:SP2_SP2_SP2	N	C[6]	N	3:3:1:	3:2:3:	3:1:1:	C[6]-3:N-3:H-1:	C[5a,6]-3:N[6]-2:N-3:	N-3:O-1:O-1:	N(C[6]C[5a,6]N[6])(NOO)(H)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]N[6])(NHN)	N(NC[6]H)(O)2	N(C[6]C[5a,6]N[6])(NOO)(H)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]N[6])(NHN){1|H<1>,1|N<3>,2|C<3>}	N(NC[6]H)(O)2	119.6690	0.000	1	119.6690	0.000	1	119.6690	0.000	1	119.6690	0.000	1	120.6123	10.576	12	120.6123	10.576	12
956	762	956	0:SP2_SP2_SP2	N	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:N-3:	N-3:O-1:O-1:	N(C[6]C[6]2)(NOO)(H)	C[6](C[6]C[6]H)2(NHN)	N(NC[6]H)(O)2	N(C[6]C[6]2)(NOO)(H)	C[6](C[6]C[6]H)2(NHN){1|N<3>,2|H<1>}	N(NC[6]H)(O)2	125.6557	0.228	3	125.6557	0.052	3	125.6557	0.052	3	125.6557	0.052	3	120.6123	10.576	12	120.6123	10.576	12
956	762	956	0:SP2_SP2_SP2	N	C[6]	N	3:3:1:	4:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:N-3:	C-3:N-3:H-1:	N(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(NHN)	N(CC[6a]O)(NC[6]H)(H)	N(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(NHN){2|C<3>,2|H<1>}	N(CC[6a]O)(NC[6]H)(H)	121.1070	0.000	1	121.1070	0.000	1	121.1070	0.000	1	121.1070	0.000	1	120.6123	10.576	12	120.6123	10.576	12
956	762	956	0:SP2_SP2_SP2	N	C[6]	N	3:3:4:	2:2:3:	3:3:4:	C[6]-3:N-3:C-4:	N[6]-2:N[6]-2:N-3:	C[6]-3:N-3:C-4:	N(C[6]N[6]2)(NC[6]C)(CH3)	C[6](N[6]C[6])2(NCN)	N(C[6]C[6]N[6])(NC[6]C)(CH3)	N(C[6]N[6]2)(NC[6]C)(CH3)	C[6](N[6]C[6])2(NCN){1|O<2>,2|N<3>}	N(C[6]C[6]N[6])(NC[6]C)(CH3)	118.4620	0.000	1	118.4620	0.000	1	118.4620	0.000	1	118.4620	0.000	1	120.6123	10.576	12	120.6123	10.576	12
956	762	956	0:SP2_SP2_SP2	N	C[6]	N	3:3:4:	3:3:3:	3:3:4:	C[6]-3:N-3:C-4:	N[6]-3:C[6]-3:N-3:	C[6]-3:N-3:C-4:	N(C[6]C[6]N[6])(NC[6]C)(CH3)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NCN)	N(C[6]N[6]2)(NC[6]C)(CH3)	N(C[6]C[6]N[6])(NC[6]C)(CH3)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NCN){1|C<3>,1|H<1>,1|N<4>}	N(C[6]N[6]2)(NC[6]C)(CH3)	117.6020	0.000	1	117.6020	0.000	1	117.6020	0.000	1	117.6020	0.000	1	120.6123	10.576	12	120.6123	10.576	12
956	762	956	0:SP2_SP2_SP2	N	C[6]	N	3:4:3:	3:2:3:	3:1:1:	C[6]-3:C-4:N-3:	C[6]-3:N[6]-2:N-3:	N-3:O-1:O-1:	N(C[6]C[6]N[6])(CH3)(NOO)	C[6](C[6]N[6]N)(N[6]C[6])(NCN)	N(NC[6]C)(O)2	N(C[6]C[6]N[6])(CH3)(NOO)	C[6](C[6]N[6]N)(N[6]C[6])(NCN){1|C<3>,1|N<3>,1|O<1>}	N(NC[6]C)(O)2	118.1010	0.000	1	118.1010	0.000	1	118.1010	0.000	1	118.1010	0.000	1	120.6123	10.576	12	120.6123	10.576	12
956	762	956	0:SP2_SP2_SP2	N	C[6]	N	3:4:3:	3:3:3:	3:1:1:	C[6]-3:C-4:N-3:	C[6]-3:C[6]-3:N-3:	N-3:O-1:O-1:	N(C[6]C[6]2)(CH3)(NOO)	C[6](C[6]C[6]H)2(NCN)	N(NC[6]C)(O)2	N(C[6]C[6]2)(CH3)(NOO)	C[6](C[6]C[6]H)2(NCN){1|N<3>,2|H<1>}	N(NC[6]C)(O)2	118.3447	1.289	3	118.3447	1.663	3	118.3447	1.663	3	118.3447	1.663	3	120.6123	10.576	12	120.6123	10.576	12
956	762	956	0:SP2_SP2_SP3	N	C[6]	N	3:3:1:	3:2:3:	3:1:1:	C[6]-3:N-3:H-1:	C[6,6a]-3:N[6]-2:N-3:	N-3:H-1:H-1:	N(C[6]C[6,6a]N[6])(NHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]N[6])(NHN)	N(NC[6]H)(H)2	N(C[6]C[6,6a]N[6])(NHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]N[6])(NHN){2|H<1>,3|C<3>}	N(NC[6]H)(H)2	121.0140	0.171	2	121.0140	0.029	2	121.0140	0.029	2	121.0140	0.029	2	121.4424	8.512	7	121.4424	8.512	7
956	762	956	0:SP2_SP2_SP3	N	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:H-1:	C[5a,6]-3:C[5a,6]-3:N-3:	N-3:H-1:H-1:	N(C[6]C[5a,6]2)(NHH)(H)	C[6](C[5a,6]N[5a,6]C[5a])2(NHN)	N(NC[6]H)(H)2	N(C[6]C[5a,6]2)(NHH)(H)	C[6](C[5a,6]N[5a,6]C[5a])2(NHN){1|B<4>,2|H<1>,4|C<3>}	N(NC[6]H)(H)2	126.7840	0.000	1	126.7840	0.000	1	126.7840	0.000	1	122.0023	15.837	4	121.4424	8.512	7	121.4424	8.512	7
956	762	956	0:SP2_SP2_SP3	N	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:H-1:	C[6,6a]-3:N[6]-3:N-3:	N-3:H-1:H-1:	N(C[6]C[6,6a]N[6])(NHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]N[6]H)(NHN)	N(NC[6]H)(H)2	N(C[6]C[6,6a]N[6])(NHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]N[6]H)(NHN){1|H<1>,3|C<3>}	N(NC[6]H)(H)2	118.7935	1.175	2	118.7935	1.379	2	118.7935	1.379	2	122.0023	15.837	4	121.4424	8.512	7	121.4424	8.512	7
956	762	956	0:SP2_SP2_SP3	N	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:N-3:	N-3:H-1:H-1:	N(C[6]C[6]2)(NHH)(H)	C[6](C[6]C[6]H)2(NHN)	N(NC[6]H)(H)2	N(C[6]C[6]2)(NHH)(H)	C[6](C[6]C[6]H)2(NHN){1|N<3>,2|H<1>}	N(NC[6]H)(H)2	123.6380	0.000	1	123.6380	0.000	1	123.6380	0.000	1	122.0023	15.837	4	121.4424	8.512	7	121.4424	8.512	7
956	762	956	0:SP2_SP2_SP3	N	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6,6a]-3:C[6]-3:N-3:	N-3:C-3:H-1:	N(C[6]C[6,6a]C[6])(NCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(NHN)	N(NC[6]H)(CNS)(H)	N(C[6]C[6,6a]C[6])(NCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(NHN){1|N<3>,2|C<3>,2|H<1>}	N(NC[6]H)(CNS)(H)	120.0600	0.000	1	120.0600	0.000	1	120.0600	0.000	1	120.0600	0.000	1	121.4424	8.512	7	121.4424	8.512	7
956	762	956	0:SP3_SP2_SP2	N	C[6]	N	3:3:1:	3:2:3:	3:1:1:	C[6]-3:N-3:H-1:	C[5a,6]-3:N[6]-2:N-3:	N-3:O-1:O-1:	N(C[6]C[5a,6]N[6])(NOO)(H)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]N[6])(NHN)	N(NC[6]H)(O)2	N(C[6]C[5a,6]N[6])(NOO)(H)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]N[6])(NHN){1|N<2>,2|C<3>,2|H<1>}	N(NC[6]H)(O)2	117.4460	0.000	1	117.4460	0.000	1	117.4460	0.000	1	117.4460	0.000	1	114.8055	13.944	2	114.8055	13.944	2
956	762	956	0:SP3_SP2_SP2	N	C[6]	N	3:4:3:	3:2:3:	3:1:1:	C[6]-3:C-4:N-3:	C[6]-3:N[6]-2:N-3:	N-3:O-1:O-1:	N(C[6]C[6]N[6])(CH3)(NOO)	C[6](C[6]N[6]N)(N[6]C[6])(NCN)	N(NC[6]C)(O)2	N(C[6]C[6]N[6])(CH3)(NOO)	C[6](C[6]N[6]N)(N[6]C[6])(NCN){1|C<3>,1|N<3>,1|O<1>}	N(NC[6]C)(O)2	112.1650	0.000	1	112.1650	0.000	1	112.1650	0.000	1	112.1650	0.000	1	114.8055	13.944	2	114.8055	13.944	2
956	762	956	0:SP3_SP2_SP3	N	C[6]	N	3:3:3:	2:2:3:	3:1:1:	C[6]-3:C-3:N-3:	C[6]-2:C[6]-2:N-3:	N-3:H-1:H-1:	N(C[6]C[6]2)(CC[6]C)(NHH)	C[6](C[6]C[6])2(NCN)	N(NC[6]C)(H)2	N(C[6]C[6]2)(CC[6]C)(NHH)	C[6](C[6]C[6])2(NCN){1|C<2>}	N(NC[6]C)(H)2	115.8740	0.000	1	115.8740	0.000	1	115.8740	0.000	1	115.8740	0.000	1	115.8740	0.000	1	115.8740	0.000	1
956	762	983	0:SP2_SP1_SP2	N	C[6]	C	3:3:2:	3:2:3:	3:1:	C[6]-3:N-3:C-2:	C[6]-3:C[6]-2:N-3:	N-3:C-1:	N(C[6]C[6]2)(NIrC)(CC)	C[6](C[6]C[6]Ir)(C[6]C[6])(NCN)	C(NC[6]N)(C)	N(C[6]C[6]2)(NIrC)(CC)	C[6](C[6]C[6]Ir)(C[6]C[6])(NCN){1|C<2>}	C(NC[6]N)(C)	129.0410	0.000	1	129.0410	0.000	1	129.0410	0.000	1	129.0410	0.000	1	129.0410	0.000	1	129.0410	0.000	1
956	762	983	0:SP3_SP1_SP2	N	C[6]	C	3:2:2:	3:3:3:	3:1:	C[6]-3:C-2:C-2:	C[6]-3:C[6]-3:N-3:	N-3:H-1:	N(C[6]C[6]2)(CH)2	C[6](C[6]C[6]H)2(NCC)	C(NC[6]C)(H)	N(C[6]C[6]2)(CH)2	C[6](C[6]C[6]H)2(NCC){1|C<2>,2|H<1>}	C(NC[6]C)(H)	106.3020	4.336	2	106.3020	18.801	2	106.3020	18.801	2	106.3020	18.801	2	106.3020	18.801	2	106.3020	18.801	2
956	762	984	0:SP2_SP-NON_SP2	N	C[6,6]	Ga	3:4:3:	4:4:3:	3:3:3:4:	C[6,6]-3:Ga-4:N[6]-3:	C[3x6]-4:C[3x6]-4:N-3:	C[6a]-3:C[6a]-3:N-3:C-4:	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)	Ga(C[6a]C[6a]2)2(NC[6,6]N[6])(CH3)	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>}	Ga(C[6a]C[6a]2)2(NC[6,6]N[6])(CH3)	123.9350	0.000	1	123.9350	0.000	1	123.9350	0.000	1	123.9350	0.000	1	123.9350	0.000	1	123.9350	0.000	1
956	762	992	0:SP2_SP2_SP3	N	C[6]	P	3:4:1:	3:3:3:	3:3:2:1:	C[6]-3:P-4:H-1:	N[6]-3:C[6]-3:N-3:	N-3:N-3:O-2:O-1:	N(C[6]C[6]N[6])(PNOO)(H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(NHP)	P(NC[6]H)2(ONi)(O)	N(C[6]C[6]N[6])(PNOO)(H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(NHP){1|C<3>,2|H<1>}	P(NC[6]H)2(ONi)(O)	129.8690	4.756	2	129.8690	22.620	2	129.8690	22.620	2	129.8690	22.620	2	127.8279	4.404	35	127.8279	4.404	35
956	762	992	0:SP2_SP2_SP3	N	C[6]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6]-3:P-4:H-1:	C[6]-3:C[6]-3:N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(C[6]C[6]2)(PC[6a]2O)(H)	C[6](C[6]C[6]H)2(NHP)	P(C[6a]C[6a]2)2(NC[6]H)(O)	N(C[6]C[6]2)(PC[6a]2O)(H)	C[6](C[6]C[6]H)2(NHP){1|N<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6]H)(O)	125.1770	0.000	1	125.1770	0.000	1	125.1770	0.000	1	126.8564	1.673	20	127.8279	4.404	35	127.8279	4.404	35
956	762	992	0:SP2_SP2_SP3	N	C[6]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6]-3:P-4:H-1:	C[6]-3:C[6]-3:N-3:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2)(PNNO)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(NHP)	P(NC[6]H)3(O)	N(C[6]C[6]2)(PNNO)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(NHP){1|Cd<6>,1|C<3>,1|H<1>}	P(NC[6]H)3(O)	127.1130	1.167	8	127.2076	1.106	16	127.2076	1.106	16	126.8564	1.673	20	127.8279	4.404	35	127.8279	4.404	35
956	762	992	0:SP2_SP2_SP3	N	C[6]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6]-3:P-4:H-1:	C[6]-3:C[6]-3:N-3:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2)(PNNO)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(NHP)	P(NC[6]H)3(O)	N(C[6]C[6]2)(PNNO)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(NHP){1|Co<6>,1|C<3>,1|H<1>}	P(NC[6]H)3(O)	127.3021	0.994	8	127.2076	1.106	16	127.2076	1.106	16	126.8564	1.673	20	127.8279	4.404	35	127.8279	4.404	35
956	762	992	0:SP2_SP2_SP3	N	C[6]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6]-3:P-4:H-1:	N[6]-3:C[6]-3:N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(C[6]C[6]N[6])(PC[6a]2O)(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(NHP)	P(C[6a]C[6a]2)2(NC[6]H)(O)	N(C[6]C[6]N[6])(PC[6a]2O)(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(NHP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6]H)(O)	125.9290	2.085	2	125.9290	4.345	2	125.9290	4.345	2	126.8564	1.673	20	127.8279	4.404	35	127.8279	4.404	35
956	762	992	0:SP2_SP2_SP3	N	C[6]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6]-3:P-4:H-1:	N[6]-3:C[6]-3:N-3:	C[6a]-3:C[6a]-3:N-3:S-1:	N(C[6]C[6]N[6])(PC[6a]2S)(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NHP)	P(C[6a]C[6a]2)2(NC[6]H)(S)	N(C[6]C[6]N[6])(PC[6a]2S)(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NHP){1|C<3>,1|H<1>,1|N<3>}	P(C[6a]C[6a]2)2(NC[6]H)(S)	124.7720	0.000	1	124.7720	0.000	1	124.7720	0.000	1	126.8564	1.673	20	127.8279	4.404	35	127.8279	4.404	35
956	762	992	0:SP2_SP2_SP3	N	C[6]	P	3:4:1:	3:3:3:	3:3:3:2:	C[6]-3:P-4:H-1:	N[6]-3:C[6]-3:N-3:	C[6a]-3:C[6a]-3:N-3:O-2:	N(C[6]C[6]N[6])(PC[6a]2O)(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NHP)	P(C[6a]C[6a]2)2(NC[6]H)(OCo)	N(C[6]C[6]N[6])(PC[6a]2O)(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NHP){1|C<3>,1|H<1>,1|N<3>}	P(C[6a]C[6a]2)2(NC[6]H)(OCo)	124.3020	0.000	1	124.3020	0.000	1	124.3020	0.000	1	124.3020	0.000	1	127.8279	4.404	35	127.8279	4.404	35
956	762	992	0:SP2_SP2_SP3	N	C[6]	P	3:4:1:	3:3:3:	3:4:4:1:	C[6]-3:P-4:H-1:	C[6]-3:N[6]-3:N-3:	N-3:C-4:C-4:S-1:	N(C[6]C[6]N[6])(PCCS)(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(NHP)	P(NC[6]H)(CCCH)2(S)	N(C[6]C[6]N[6])(PCCS)(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(NHP){1|C<3>,2|H<1>}	P(NC[6]H)(CCCH)2(S)	129.9870	0.447	2	129.9870	0.200	2	129.9870	0.200	2	129.8417	0.163	3	127.8279	4.404	35	127.8279	4.404	35
956	762	992	0:SP2_SP2_SP3	N	C[6]	P	3:4:1:	3:3:3:	3:4:4:1:	C[6]-3:P-4:H-1:	N[6]-3:C[6]-3:N-3:	N-3:C-4:C-4:O-1:	N(C[6]C[6]N[6])(PCCO)(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NHP)	P(NC[6]H)(CC3)2(O)	N(C[6]C[6]N[6])(PCCO)(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NHP){1|H<1>,2|C<3>}	P(NC[6]H)(CC3)2(O)	129.5510	0.000	1	129.5510	0.000	1	129.5510	0.000	1	129.8417	0.163	3	127.8279	4.404	35	127.8279	4.404	35
956	762	992	0:SP2_SP2_SP3	N	C[6]	P	3:4:1:	3:3:3:	3:4:4:2:	C[6]-3:P-4:H-1:	N[6]-3:C[6]-3:N-3:	N-3:C-4:C-4:O-2:	N(C[6]C[6]N[6])(PCCO)(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(NHP)	P(NC[6]H)(CCCH)2(OFe)	N(C[6]C[6]N[6])(PCCO)(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(NHP){1|C<3>,2|H<1>}	P(NC[6]H)(CCCH)2(OFe)	127.0155	0.262	2	127.0155	0.069	2	127.0155	0.069	2	129.4149	3.290	8	127.8279	4.404	35	127.8279	4.404	35
956	762	992	0:SP2_SP2_SP3	N	C[6]	P	3:4:1:	3:3:3:	3:4:4:2:	C[6]-3:P-4:H-1:	N[6]-3:C[6]-3:N-3:	N-3:C-4:C-4:S-2:	N(C[6]C[6]N[6])(PCCS)(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NHP)	P(NC[6]H)(CCCH)2(SCu)	N(C[6]C[6]N[6])(PCCS)(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NHP){1|C<3>,2|H<1>}	P(NC[6]H)(CCCH)2(SCu)	129.0815	0.549	2	129.0815	0.302	2	129.6527	0.721	4	129.4149	3.290	8	127.8279	4.404	35	127.8279	4.404	35
956	762	992	0:SP2_SP2_SP3	N	C[6]	P	3:4:1:	3:3:3:	3:4:4:2:	C[6]-3:P-4:H-1:	N[6]-3:C[6]-3:N-3:	N-3:C-4:C-4:S-2:	N(C[6]C[6]N[6])(PCCS)(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(NHP)	P(NC[6]H)(CCCH)2(SFe)	N(C[6]C[6]N[6])(PCCS)(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(NHP){1|C<3>,2|H<1>}	P(NC[6]H)(CCCH)2(SFe)	129.6970	0.000	1	129.6970	0.000	1	129.6527	0.721	4	129.4149	3.290	8	127.8279	4.404	35	127.8279	4.404	35
956	762	992	0:SP2_SP2_SP3	N	C[6]	P	3:4:1:	3:3:3:	3:4:4:2:	C[6]-3:P-4:H-1:	N[6]-3:C[6]-3:N-3:	N-3:C-4:C-4:S-2:	N(C[6]C[6]N[6])(PCCS)(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(NHP)	P(NC[6]H)(CCCH)2(SPd)	N(C[6]C[6]N[6])(PCCS)(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(NHP){1|C<3>,2|H<1>}	P(NC[6]H)(CCCH)2(SPd)	130.7510	0.000	1	130.7510	0.000	1	129.6527	0.721	4	129.4149	3.290	8	127.8279	4.404	35	127.8279	4.404	35
956	762	992	0:SP2_SP2_SP3	N	C[6]	P	3:4:1:	3:3:3:	3:4:4:2:	C[6]-3:P-4:H-1:	N[6]-3:C[6]-3:N-3:	N-3:C-4:C-4:Se-2:	N(C[6]C[6]N[6])(PSeCC)(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NHP)	P(NC[6]H)(CCCH)2(SeCu)	N(C[6]C[6]N[6])(PSeCC)(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NHP){1|C<3>,2|H<1>}	P(NC[6]H)(CCCH)2(SeCu)	132.2480	0.000	1	132.2480	0.000	1	131.3385	1.654	2	129.4149	3.290	8	127.8279	4.404	35	127.8279	4.404	35
956	762	992	0:SP2_SP2_SP3	N	C[6]	P	3:4:1:	3:3:3:	3:4:4:2:	C[6]-3:P-4:H-1:	N[6]-3:C[6]-3:N-3:	N-3:C-4:C-4:Se-2:	N(C[6]C[6]N[6])(PSeCC)(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(NHP)	P(NC[6]H)(CCCH)2(SeFe)	N(C[6]C[6]N[6])(PSeCC)(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(NHP){1|C<3>,2|H<1>}	P(NC[6]H)(CCCH)2(SeFe)	130.4290	0.000	1	130.4290	0.000	1	131.3385	1.654	2	129.4149	3.290	8	127.8279	4.404	35	127.8279	4.404	35
956	762	992	0:SP2_SP2_SP3	N	C[6]	P	3:4:1:	3:3:3:	3:4:4:3:	C[6]-3:P-4:H-1:	N[6]-3:C[6]-3:N-3:	N-3:C-4:C-4:S-3:	N(C[6]C[6]N[6])(PCCS)(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NHP)	P(NC[6]H)(CCCH)2(SCu2)	N(C[6]C[6]N[6])(PCCS)(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NHP){1|C<3>,2|H<1>}	P(NC[6]H)(CCCH)2(SCu2)	127.9660	0.000	1	127.9660	0.000	1	127.9660	0.000	1	127.9660	0.000	1	127.8279	4.404	35	127.8279	4.404	35
956	762	992	0:SP3_SP2_SP3	N	C[6]	P	3:4:1:	3:3:3:	3:3:3:2:	C[6]-3:P-4:H-1:	N[6]-3:C[6]-3:N-3:	C[6a]-3:C[6a]-3:N-3:O-2:	N(C[6]C[6]N[6])(PC[6a]2O)(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NHP)	P(C[6a]C[6a]2)2(NC[6]H)(OCo)	N(C[6]C[6]N[6])(PC[6a]2O)(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(NHP){1|C<3>,1|H<1>,1|N<3>}	P(C[6a]C[6a]2)2(NC[6]H)(OCo)	120.9950	0.000	1	120.9950	0.000	1	120.9950	0.000	1	122.7940	6.473	2	123.1233	3.562	3	123.1233	3.562	3
956	762	992	0:SP3_SP2_SP3	N	C[6]	P	3:4:1:	3:3:3:	3:3:3:2:	C[6]-3:P-4:H-1:	N[6]-3:C[6]-3:N-3:	C[6a]-3:C[6a]-3:N-3:S-2:	N(C[6]C[6]N[6])(PC[6a]2S)(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(NHP)	P(C[6a]C[6a]2)2(NC[6]H)(SFe)	N(C[6]C[6]N[6])(PC[6a]2S)(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(NHP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6]H)(SFe)	124.5930	0.000	1	124.5930	0.000	1	124.5930	0.000	1	122.7940	6.473	2	123.1233	3.562	3	123.1233	3.562	3
956	762	992	0:SP3_SP2_SP3	N	C[6]	P	3:4:1:	3:3:3:	3:4:4:2:	C[6]-3:P-4:H-1:	N[6]-3:C[6]-3:N-3:	N-3:C-4:C-4:S-2:	N(C[6]C[6]N[6])(PCCS)(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NHP)	P(NC[6]H)(CCCH)2(SCu)	N(C[6]C[6]N[6])(PCCS)(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(NHP){1|C<3>,2|H<1>}	P(NC[6]H)(CCCH)2(SCu)	123.7820	0.000	1	123.7820	0.000	1	123.7820	0.000	1	123.7820	0.000	1	123.1233	3.562	3	123.1233	3.562	3
956	769	887	0:SP2_SP2_SP3	N	C[4a]	S	3:3:1:	3:3:3:	3:4:1:	C[4a]-3:S-3:H-1:	C[4a]-3:C[4a]-3:N-3:	N-3:C-4:O-1:	N(C[4a]C[4a]2)(SCO)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NHS)	S(NC[4a]H)(CC3)(O)	N(C[4a]C[4a]2)(SCO)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NHS){1|O<1>}	S(NC[4a]H)(CC3)(O)	118.7065	0.924	4	118.7065	0.853	4	118.7065	0.853	4	118.7065	0.853	4	118.7065	0.853	4	118.7065	0.853	4
956	769	893	0:SP2_SP2_SP3	N	C[4a]	O	3:4:2:	3:3:3:	3:1:	C[4a]-3:C[6]-4:O-2:	C[4a]-3:C[4a]-3:N-3:	N-3:H-1:	N(C[4a]C[4a]2)(C[6]C[6]2H)(OH)	C[4a](C[4a]C[4a]N[6])(C[4a]C[4a]O)(NC[6]O)	O(NC[4a]C[6])(H)	N(C[4a]C[4a]2)(C[6]C[6]2H)(OH)	C[4a](C[4a]C[4a]N[6])(C[4a]C[4a]O)(NC[6]O){1|O<1>,2|C<4>}	O(NC[4a]C[6])(H)	115.4180	0.000	1	115.4180	0.000	1	115.4180	0.000	1	115.4180	0.000	1	115.4180	0.000	1	115.4180	0.000	1
956	769	893	0:SP3_SP2_SP3	N	C[4a]	O	3:4:2:	3:3:3:	3:1:	C[4a]-3:C-4:O-2:	C[4a]-3:C[4a]-3:N-3:	N-3:H-1:	N(C[4a]C[4a]2)(CCCH)(OH)	C[4a](C[4a]C[4a]O)2(NCO)	O(NC[4a]C)(H)	N(C[4a]C[4a]2)(CCCH)(OH)	C[4a](C[4a]C[4a]O)2(NCO){1|O<1>}	O(NC[4a]C)(H)	116.3290	0.000	1	116.3290	0.000	1	116.3290	0.000	1	116.3290	0.000	1	116.3290	0.000	1	116.3290	0.000	1
956	769	930	0:SP2_SP2_SP2	N	C[4a]	C	3:3:1:	3:3:3:	3:3:1:	C[4a]-3:C-3:H-1:	C[4a]-3:C[4a]-3:N-3:	N-3:N-3:O-1:	N(C[4a]C[4a]2)(CNO)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NCH)	C(NC[4a]H)(NCH)(O)	N(C[4a]C[4a]2)(CNO)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NCH){1|O<1>}	C(NC[4a]H)(NCH)(O)	125.1750	0.000	1	125.1750	0.000	1	125.1750	0.000	1	125.1750	0.000	1	125.1750	0.000	1	125.1750	0.000	1
956	769	951	0:SP2_SP-NON_SP2	N	C[4a]	H	3:3:1:	3:3:3:	3:	C[4a]-3:C-3:H-1:	C[4a]-3:C[4a]-3:N-3:	N-3:	N(C[4a]C[4a]2)(CNO)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NCH)	H(NC[4a]C)	N(C[4a]C[4a]2)(CNO)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NCH){1|O<1>}	H(NC[4a]C)	118.6260	0.000	1	118.6260	0.000	1	118.6260	0.000	1	116.2988	3.934	41	117.3386	7.745	74	117.3386	7.745	74
956	769	951	0:SP2_SP-NON_SP2	N	C[4a]	H	3:3:1:	3:3:3:	3:	C[4a]-3:C[6a]-3:H-1:	C[4a]-3:C[4a]-3:N-3:	N-3:	N(C[4a]C[4a]2)(C[6a]C[6a]2)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NC[6a]H)	H(NC[4a]C[6a])	N(C[4a]C[4a]2)(C[6a]C[6a]2)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NC[6a]H){1|O<1>}	H(NC[4a]C[6a])	115.4770	1.439	25	115.4770	2.070	25	115.5539	2.141	26	116.2988	3.934	41	117.3386	7.745	74	117.3386	7.745	74
956	769	951	0:SP2_SP-NON_SP2	N	C[4a]	H	3:3:1:	3:3:3:	3:	C[4a]-3:C[6a]-3:H-1:	C[4a]-3:C[4a]-3:N-3:	N-3:	N(C[4a]C[4a]2)(C[6a]C[6a]2)(H)	C[4a](C[4a]C[4a]O)2(NC[6a]H)	H(NC[4a]C[6a])	N(C[4a]C[4a]2)(C[6a]C[6a]2)(H)	C[4a](C[4a]C[4a]O)2(NC[6a]H){1|O<1>}	H(NC[4a]C[6a])	117.4760	0.000	1	117.4760	0.000	1	115.5539	2.141	26	116.2988	3.934	41	117.3386	7.745	74	117.3386	7.745	74
956	769	951	0:SP2_SP-NON_SP2	N	C[4a]	H	3:3:1:	3:3:3:	3:	C[4a]-3:S-3:H-1:	C[4a]-3:C[4a]-3:N-3:	N-3:	N(C[4a]C[4a]2)(SCO)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NHS)	H(NC[4a]S)	N(C[4a]C[4a]2)(SCO)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NHS){1|O<1>}	H(NC[4a]S)	120.6730	0.461	4	120.6730	0.213	4	120.6730	0.213	4	116.2988	3.934	41	117.3386	7.745	74	117.3386	7.745	74
956	769	951	0:SP2_SP-NON_SP2	N	C[4a]	H	3:3:1:	3:3:3:	3:	C[6a]-3:C[4a]-3:H-1:	C[4a]-3:C[4a]-3:N-3:	N-3:	N(C[6a]C[5a,6a]C[6a])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NC[6a]H)	H(NC[4a]C[6a])	N(C[6a]C[5a,6a]C[6a])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NC[6a]H){1|O<1>}	H(NC[4a]C[6a])	115.8777	0.410	8	115.8777	0.168	8	116.2530	0.757	10	116.2988	3.934	41	117.3386	7.745	74	117.3386	7.745	74
956	769	951	0:SP2_SP-NON_SP2	N	C[4a]	H	3:3:1:	3:3:3:	3:	C[6a]-3:C[4a]-3:H-1:	C[4a]-3:C[4a]-3:N-3:	N-3:	N(C[6a]C[6a,6a]C[6a])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NC[6a]H)	H(NC[4a]C[6a])	N(C[6a]C[6a,6a]C[6a])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NC[6a]H){1|O<1>}	H(NC[4a]C[6a])	117.7540	0.031	2	117.7540	0.001	2	116.2530	0.757	10	116.2988	3.934	41	117.3386	7.745	74	117.3386	7.745	74
956	769	951	0:SP2_SP-NON_SP2	N	C[4a]	H	3:4:1:	3:3:3:	3:	C[4a]-3:C-4:H-1:	C[4a]-3:C[4a]-3:N-3:	N-3:	N(C[4a]C[4a]2)(CCCH)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NCH)	H(NC[4a]C)	N(C[4a]C[4a]2)(CCCH)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NCH){1|O<1>}	H(NC[4a]C)	115.7110	0.000	1	115.7110	0.000	1	118.6421	10.167	31	118.5946	9.911	32	117.3386	7.745	74	117.3386	7.745	74
956	769	951	0:SP2_SP-NON_SP2	N	C[4a]	H	3:4:1:	3:3:3:	3:	C[4a]-3:C-4:H-1:	C[4a]-3:C[4a]-3:N-3:	N-3:	N(C[4a]C[4a]2)(CCCH)(H)	C[4a](C[4a]C[4a]O)2(NCH)	H(NC[4a]C)	N(C[4a]C[4a]2)(CCCH)(H)	C[4a](C[4a]C[4a]O)2(NCH){1|O<1>}	H(NC[4a]C)	118.5910	0.000	1	118.5910	0.000	1	118.6421	10.167	31	118.5946	9.911	32	117.3386	7.745	74	117.3386	7.745	74
956	769	951	0:SP2_SP-NON_SP2	N	C[4a]	H	3:4:1:	3:3:3:	3:	C[4a]-3:C-4:H-1:	C[4a]-3:C[4a]-3:N-3:	N-3:	N(C[4a]C[4a]2)(CCHH)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NCH)	H(NC[4a]C)	N(C[4a]C[4a]2)(CCHH)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NCH){1|O<1>}	H(NC[4a]C)	119.2341	1.175	7	119.2341	1.381	7	118.6421	10.167	31	118.5946	9.911	32	117.3386	7.745	74	117.3386	7.745	74
956	769	951	0:SP2_SP-NON_SP2	N	C[4a]	H	3:4:1:	3:3:3:	3:	C[4a]-3:C-4:H-1:	C[4a]-3:C[4a]-3:N-3:	N-3:	N(C[4a]C[4a]2)(CCHH)(H)	C[4a](C[4a]C[4a]O)2(NCH)	H(NC[4a]C)	N(C[4a]C[4a]2)(CCHH)(H)	C[4a](C[4a]C[4a]O)2(NCH){1|O<1>}	H(NC[4a]C)	122.5477	7.393	3	122.5477	54.654	3	118.6421	10.167	31	118.5946	9.911	32	117.3386	7.745	74	117.3386	7.745	74
956	769	951	0:SP2_SP-NON_SP2	N	C[4a]	H	3:4:1:	3:3:3:	3:	C[4a]-3:C-4:H-1:	C[4a]-3:C[4a]-3:N-3:	N-3:	N(C[4a]C[4a]2)(CC[6a]CH)(H)	C[4a](C[4a]C[4a]O)2(NCH)	H(NC[4a]C)	N(C[4a]C[4a]2)(CC[6a]CH)(H)	C[4a](C[4a]C[4a]O)2(NCH){1|O<1>}	H(NC[4a]C)	118.7055	1.186	2	118.7055	1.406	2	118.6421	10.167	31	118.5946	9.911	32	117.3386	7.745	74	117.3386	7.745	74
956	769	951	0:SP2_SP-NON_SP2	N	C[4a]	H	3:4:1:	3:3:3:	3:	C[4a]-3:C-4:H-1:	C[4a]-3:C[4a]-3:N-3:	N-3:	N(C[4a]C[4a]2)(CC[6a]HH)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NCH)	H(NC[4a]C)	N(C[4a]C[4a]2)(CC[6a]HH)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NCH){1|O<1>}	H(NC[4a]C)	117.6916	2.864	15	117.6916	8.203	15	118.6421	10.167	31	118.5946	9.911	32	117.3386	7.745	74	117.3386	7.745	74
956	769	951	0:SP2_SP-NON_SP2	N	C[4a]	H	3:4:1:	3:3:3:	3:	C[4a]-3:C-4:H-1:	C[4a]-3:C[4a]-3:N-3:	N-3:	N(C[4a]C[4a]2)(CH3)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NCH)	H(NC[4a]C)	N(C[4a]C[4a]2)(CH3)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NCH){1|O<1>}	H(NC[4a]C)	119.2680	0.137	2	119.2680	0.019	2	118.6421	10.167	31	118.5946	9.911	32	117.3386	7.745	74	117.3386	7.745	74
956	769	951	0:SP2_SP-NON_SP2	N	C[4a]	H	3:4:1:	3:3:3:	3:	C[4a]-3:C[6]-4:H-1:	C[4a]-3:C[4a]-3:N-3:	N-3:	N(C[4a]C[4a]2)(C[6]C[6]2H)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NC[6]H)	H(NC[4a]C[6])	N(C[4a]C[4a]2)(C[6]C[6]2H)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NC[6]H){1|O<1>}	H(NC[4a]C[6])	117.1230	0.000	1	117.1230	0.000	1	117.1230	0.000	1	118.5946	9.911	32	117.3386	7.745	74	117.3386	7.745	74
956	769	951	0:SP2_SP-NON_SP2	N	C[4a]	H	4:3:1:	3:3:3:	3:	C-4:C[4a]-3:H-1:	C[4a]-3:C[4a]-3:N-3:	N-3:	N(CC[6,6]C[6a]H)(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NCH)	H(NC[4a]C)	N(CC[6,6]C[6a]H)(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NCH){1|O<1>}	H(NC[4a]C)	119.7750	0.000	1	119.7750	0.000	1	119.7750	0.000	1	119.7750	0.000	1	117.3386	7.745	74	117.3386	7.745	74
956	769	951	0:SP3_SP-NON_SP2	N	C[4a]	H	3:4:1:	3:3:3:	3:	C[4a]-3:C-4:H-1:	C[4a]-3:C[4a]-3:N-3:	N-3:	N(C[4a]C[4a]2)(CC[6a]HH)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NCH)	H(NC[4a]C)	N(C[4a]C[4a]2)(CC[6a]HH)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(NCH){1|O<1>}	H(NC[4a]C)	118.1470	0.000	1	118.1470	0.000	1	118.1470	0.000	1	118.1470	0.000	1	118.1470	0.000	1	118.1470	0.000	1
956	770	770	0:SP2_SP2_SP2	N	B	B	3:3:1:	3:3:3:	3:3:3:	B-3:B-3:H-1:	B-3:N-3:N-3:	B-3:N-3:N-3:	N(BBN)2(H)	B(BNN)(NBH)(NCC)	B(BNN)(NBH)(NCC)	N(BBN)2(H)	B(BNN)(NBH)(NCC)	B(BNN)(NBH)(NCC)	130.0455	0.016	2	130.0455	0.000	2	130.0455	0.000	2	130.0455	0.000	2	127.0893	26.217	3	127.0893	26.217	3
956	770	770	0:SP2_SP2_SP2	N	B	B	3:3:4:	3:4:3:	3:3:3:	B-3:B-3:C-4:	C[6a]-3:C-4:N-3:	C[6a]-3:C[6a]-3:N-3:	N(BC[6a]2)(BC[6a]C)(CC3)	B(C[6a]C[6a]2)(CC3)(NBC)	B(C[6a]C[6a]2)2(NBC)	N(BC[6a]2)(BC[6a]C)(CC3)	B(C[6a]C[6a]2)(CC3)(NBC)	B(C[6a]C[6a]2)2(NBC)	121.1770	0.000	1	121.1770	0.000	1	121.1770	0.000	1	121.1770	0.000	1	127.0893	26.217	3	127.0893	26.217	3
956	770	880	0:SP2_SP2_SP3	N	B	Si	3:4:3:	3:3:1:	3:4:4:4:	C[6a]-3:Si-4:B-3:	N-3:N-3:H-1:	N-3:C-4:C-4:C-4:	N(C[6a]C[6a]N[6a])(SiC3)(BHN)	B(NC[6a]Si)2(H)	Si(NC[6a]B)(CH3)3	N(C[6a]C[6a]N[6a])(SiC3)(BHN)	B(NC[6a]Si)2(H)	Si(NC[6a]B)(CH3)3	120.3543	2.723	4	120.3543	7.415	4	120.3543	7.415	4	120.3543	7.415	4	121.2382	26.908	14	121.2382	26.908	14
956	770	880	0:SP2_SP2_SP3	N	B	Si	3:4:4:	3:3:1:	3:4:4:4:	B-3:Si-4:Si-4:	C[5]-3:N-3:Cl-1:	N-3:C-4:C-4:C-4:	N(BC[5]Cl)(SiC3)2	B(C[5]C[5]N[5])(NSi2)(Cl)	Si(NSiB)(CH3)3	N(BC[5]Cl)(SiC3)2	B(C[5]C[5]N[5])(NSi2)(Cl)	Si(NSiB)(CH3)3	118.0245	3.700	2	118.0245	13.692	2	118.0245	13.692	2	118.0245	13.692	2	121.2382	26.908	14	121.2382	26.908	14
956	770	880	0:SP2_SP2_SP3	N	B	Si	3:4:4:	3:3:3:	3:4:4:4:	B-3:Si-4:Si-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:C-4:C-4:	N(BC[6a]2)(SiC3)2	B(C[6a]C[6a]2)2(NSi2)	Si(NSiB)(CH3)3	N(BC[6a]2)(SiC3)2	B(C[6a]C[6a]2)2(NSi2)	Si(NSiB)(CH3)3	120.4455	0.221	2	120.4455	0.049	2	120.4455	0.049	2	120.4455	0.049	2	121.2382	26.908	14	121.2382	26.908	14
956	770	880	0:SP2_SP2_SP3	N	B	Si	4:3:4:	3:1:1:	3:1:1:1:	Si-4:B-3:C-4:	N-3:Cl-1:Cl-1:	N-3:Cl-1:Cl-1:Cl-1:	N(SiCl3)(BCl2)(CH3)	B(NSiC)(Cl)2	Si(NBC)(Cl)3	N(SiCl3)(BCl2)(CH3)	B(NSiC)(Cl)2	Si(NBC)(Cl)3	121.6490	0.000	1	121.6490	0.000	1	121.6490	0.000	1	121.6490	0.000	1	121.2382	26.908	14	121.2382	26.908	14
956	770	880	0:SP2_SP2_SP3	N	B	Si	4:3:4:	4:3:3:	3:4:4:4:	C[5]-4:B-3:Si-4:	C[5]-4:N-3:N-3:	N-3:C-4:C-4:C-4:	N(C[5]C[5]2Fe)(BC[5]N)(SiC3)	B(C[5]C[5]2Fe)(NC[5]Si)(NCC)	Si(NC[5]B)(CH3)3	N(C[5]C[5]2Fe)(BC[5]N)(SiC3)	B(C[5]C[5]2Fe)(NC[5]Si)(NCC)	Si(NC[5]B)(CH3)3	137.8660	0.000	1	137.8660	0.000	1	137.8660	0.000	1	137.8660	0.000	1	121.2382	26.908	14	121.2382	26.908	14
956	770	880	0:SP2_SP2_SP3	N	B	Si	4:4:3:	3:3:1:	3:4:4:4:	Si-4:Si-4:B-3:	C-3:N-3:Cl-1:	N-3:C-4:C-4:C-4:	N(SiC3)2(BClC)	B(CC[6a]C)(NSi2)(Cl)	Si(NSiB)(CH3)3	N(SiC3)2(BClC)	B(CC[6a]C)(NSi2)(Cl)	Si(NSiB)(CH3)3	119.8657	1.237	4	119.8657	1.529	4	119.8657	1.529	4	119.8657	1.529	4	121.2382	26.908	14	121.2382	26.908	14
956	770	930	0:SP2_SP2_SP2	N	B	C	3:3:3:	3:3:1:	3:4:3:	C[6a]-3:B-3:C-3:	N-3:N-3:Cl-1:	N-3:C-4:C-3:	N(C[6a]C[6a]2)(BClN)(CCC)	B(NC[6a]C)(NCC)(Cl)	C(NC[6a]B)(CC3)(CCH)	N(C[6a]C[6a]2)(BClN)(CCC)	B(NC[6a]C)(NCC)(Cl)	C(NC[6a]B)(CC3)(CCH)	119.9880	0.000	1	119.9880	0.000	1	119.9880	0.000	1	119.9880	0.000	1	119.0123	45.086	9	119.0123	45.086	9
956	770	930	0:SP2_SP2_SP2	N	B	C	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:B-3:C-3:	C[6a]-3:C-3:N-3:	C-3:N-3:S-1:	N(C[6a]C[6a]2)(BC[6a]C)(CCS)	B(C[6a]C[6a]2)(CC[6a]C)(NC[6a]C)	C(CC[6a]C)(NC[6a]B)(S)	N(C[6a]C[6a]2)(BC[6a]C)(CCS)	B(C[6a]C[6a]2)(CC[6a]C)(NC[6a]C)	C(CC[6a]C)(NC[6a]B)(S)	115.2260	0.000	1	115.2260	0.000	1	115.2260	0.000	1	117.1087	4.067	3	119.0123	45.086	9	119.0123	45.086	9
956	770	930	0:SP2_SP2_SP2	N	B	C	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:B-3:C-3:	C[6a]-3:C[6a]-3:N-3:	C-3:N-3:H-1:	N(C[6a]C[6a]2)(BC[6a]2)(CCH)	B(C[6a]C[6a]2)2(NC[6a]C)	C(CC[6a]N)(NC[6a]B)(H)	N(C[6a]C[6a]2)(BC[6a]2)(CCH)	B(C[6a]C[6a]2)2(NC[6a]C)	C(CC[6a]N)(NC[6a]B)(H)	119.2370	0.000	1	119.2370	0.000	1	119.2370	0.000	1	117.1087	4.067	3	119.0123	45.086	9	119.0123	45.086	9
956	770	930	0:SP2_SP2_SP2	N	B	C	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:B-3:C-3:	C[6a]-3:C[6a]-3:N-3:	C[5a]-3:N-3:H-1:	N(C[6a]C[6a]2)(BC[6a]2)(CC[5a]H)	B(C[6a]C[6a]2)2(NC[6a]C)	C(C[5a]C[5a,6a]N[5a])(NC[6a]B)(H)	N(C[6a]C[6a]2)(BC[6a]2)(CC[5a]H)	B(C[6a]C[6a]2)2(NC[6a]C)	C(C[5a]C[5a,6a]N[5a])(NC[6a]B)(H)	116.8630	0.000	1	116.8630	0.000	1	116.8630	0.000	1	117.1087	4.067	3	119.0123	45.086	9	119.0123	45.086	9
956	770	930	0:SP2_SP2_SP2	N	B	C	3:3:3:	3:4:1:	3:4:1:	C[6a]-3:B-3:C-3:	N-3:C-4:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(BCH)(CCO)	B(NC[6a]C)(CHHN)(H)	C(NC[6a]B)(CC3)(O)	N(C[6a]C[6a]2)(BCH)(CCO)	B(NC[6a]C)(CHHN)(H)	C(NC[6a]B)(CC3)(O)	127.1575	0.073	2	127.1575	0.005	2	127.1575	0.005	2	127.1575	0.005	2	119.0123	45.086	9	119.0123	45.086	9
956	770	930	0:SP2_SP2_SP2	N	B	C	3:3:3:	4:3:4:	3:4:1:	C[6a]-3:B-3:C-3:	C[6]-4:N-3:C-4:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(BC[6]C)(CCO)	B(C[6]N[6]2H)(NC[6a]C)(CHHN)	C(NC[6a]B)(CC3)(O)	N(C[6a]C[6a]2)(BC[6]C)(CCO)	B(C[6]N[6]2H)(NC[6a]C)(CHHN)	C(NC[6a]B)(CC3)(O)	125.4290	0.000	1	125.4290	0.000	1	125.4290	0.000	1	125.4290	0.000	1	119.0123	45.086	9	119.0123	45.086	9
956	770	930	0:SP2_SP2_SP2	N	B	C	4:3:3:	3:3:3:	3:3:1:	C[3x6]-4:B-3:C-3:	C[6a]-3:N-3:C-3:	N-3:C-3:O-1:	N(C[3x6]C[6,6]3)(BC[6a]C)(CCO)	B(C[6a]C[6a]2)(NC[3x6]C)(CC[6a]C)	C(NC[3x6]B)(CC[6a]C)(O)	N(C[3x6]C[6,6]3)(BC[6a]C)(CCO)	B(C[6a]C[6a]2)(NC[3x6]C)(CC[6a]C)	C(NC[3x6]B)(CC[6a]C)(O)	111.6650	0.000	1	111.6650	0.000	1	111.6650	0.000	1	110.0265	5.369	2	119.0123	45.086	9	119.0123	45.086	9
956	770	930	0:SP2_SP2_SP2	N	B	C	4:3:3:	3:3:3:	3:3:1:	C[3x6]-4:B-3:C-3:	C[6a]-3:N-3:C-3:	N-3:C-3:S-1:	N(C[3x6]C[6,6]3)(BC[6a]C)(CCS)	B(C[6a]C[6a]2)(NC[3x6]C)(CC[6a]C)	C(NC[3x6]B)(CC[6a]C)(S)	N(C[3x6]C[6,6]3)(BC[6a]C)(CCS)	B(C[6a]C[6a]2)(NC[3x6]C)(CC[6a]C)	C(NC[3x6]B)(CC[6a]C)(S)	108.3880	0.000	1	108.3880	0.000	1	108.3880	0.000	1	110.0265	5.369	2	119.0123	45.086	9	119.0123	45.086	9
956	770	941	0:SP2_SP2_SP2	N	B	N	3:2:1:	3:3:3:	3:3:	B-3:N-2:H-1:	C[6a]-3:C[6a]-3:N-3:	C[5]-3:N-3:	N(BC[6a]2)(NC[5])(H)	B(C[6a]C[6a]2)2(NHN)	N(C[5]C[5,6a]2)(NBH)	N(BC[6a]2)(NC[5])(H)	B(C[6a]C[6a]2)2(NHN)	N(C[5]C[5,6a]2)(NBH)	122.4450	0.000	1	122.4450	0.000	1	122.4450	0.000	1	122.4450	0.000	1	120.4873	14.677	3	120.4873	14.677	3
956	770	941	0:SP2_SP2_SP2	N	B	N	3:3:2:	3:3:3:	3:2:	B[6]-3:B-3:N-2:	C[6a]-3:C[6a]-3:N-3:	N-3:N-2:	N(B[6]C[6]N[6])(BC[6a]2)(NN)	B(C[6a]C[6a]2)2(NB[6]N)	N(NB[6]B)(NC[6a])	N(B[6]C[6]N[6])(BC[6a]2)(NN)	B(C[6a]C[6a]2)2(NB[6]N)	N(NB[6]B)(NC[6a])	116.0730	0.000	1	116.0730	0.000	1	116.0730	0.000	1	116.0730	0.000	1	120.4873	14.677	3	120.4873	14.677	3
956	770	941	0:SP2_SP2_SP2	N	B	N	3:3:2:	3:3:3:	3:3:	B-3:P-3:N-2:	C[6a]-3:C[6a]-3:N-3:	C-3:N-3:	N(BC[6a]2)(PC[6a]2)(NC)	B(C[6a]C[6a]2)2(NNP)	N(CCH)(NBP)	N(BC[6a]2)(PC[6a]2)(NC)	B(C[6a]C[6a]2)2(NNP)	N(CCH)(NBP)	122.9440	0.000	1	122.9440	0.000	1	122.9440	0.000	1	122.9440	0.000	1	120.4873	14.677	3	120.4873	14.677	3
956	770	941	0:SP3_SP2_SP2	N	B	N	3:3:2:	3:3:3:	3:3:	B-3:P-3:N-2:	C[6a]-3:C[6a]-3:N-3:	C[5]-3:N-3:	N(BC[6a]2)(PC[6a]2)(NC[5])	B(C[6a]C[6a]2)2(NNP)	N(C[5]C[5,6a]2)(NBP)	N(BC[6a]2)(PC[6a]2)(NC[5])	B(C[6a]C[6a]2)2(NNP)	N(C[5]C[5,6a]2)(NBP)	120.7830	0.000	1	120.7830	0.000	1	120.7830	0.000	1	120.7830	0.000	1	120.7830	0.000	1	120.7830	0.000	1
956	770	945	0:SP2_SP2_SP3	N	B	P	3:3:2:	3:3:3:	3:3:3:	B-3:P-3:N-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:	N(BC[6a]2)(PC[6a]2)(NC)	B(C[6a]C[6a]2)2(NNP)	P(C[6a]C[6a]2)2(NBN)	N(BC[6a]2)(PC[6a]2)(NC)	B(C[6a]C[6a]2)2(NNP)	P(C[6a]C[6a]2)2(NBN)	122.3290	0.000	1	122.3290	0.000	1	122.3290	0.000	1	122.3290	0.000	1	120.5700	6.188	2	120.5700	6.188	2
956	770	945	0:SP2_SP2_SP3	N	B	P	3:3:3:	4:4:3:	3:3:3:	C[6a]-3:P-3:B-3:	C[6]-4:C[6]-4:N-3:	C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]2)(PC[6a]2)(BC[6]2)	B(C[6]C[6]2H)2(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]B)	N(C[6a]C[6a]2)(PC[6a]2)(BC[6]2)	B(C[6]C[6]2H)2(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]B)	118.8110	0.000	1	118.8110	0.000	1	118.8110	0.000	1	118.8110	0.000	1	120.5700	6.188	2	120.5700	6.188	2
956	770	945	0:SP3_SP2_SP3	N	B	P	3:3:2:	3:3:3:	3:3:3:	B-3:P-3:N-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:	N(BC[6a]2)(PC[6a]2)(NC[5])	B(C[6a]C[6a]2)2(NNP)	P(C[6a]C[6a]2)2(NBN)	N(BC[6a]2)(PC[6a]2)(NC[5])	B(C[6a]C[6a]2)2(NNP)	P(C[6a]C[6a]2)2(NBN)	119.0080	0.000	1	119.0080	0.000	1	119.0080	0.000	1	119.0080	0.000	1	119.0080	0.000	1	119.0080	0.000	1
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:1:1:	3:3:3:	3:	B-3:H-1:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:	N(BC[6a]2)(H)2	B(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NHH)	H(NBH)	N(BC[6a]2)(H)2	B(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NHH)	H(NBH)	121.6295	2.094	2	121.6295	4.384	2	121.6295	4.384	2	121.6295	4.384	2	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:2:1:	3:3:3:	3:	B-3:N-2:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:	N(BC[6a]2)(NC[5])(H)	B(C[6a]C[6a]2)2(NHN)	H(NBN)	N(BC[6a]2)(NC[5])(H)	B(C[6a]C[6a]2)2(NHN)	H(NBN)	118.7590	0.000	1	118.7590	0.000	1	118.7590	0.000	1	118.7590	0.000	1	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:3:1:	3:3:1:	3:	B-3:N-3:H-1:	C[6a]-3:N-3:Br-1:	N-3:	N(BC[6a]Br)(NBH)(H)	B(C[6a]C[6a]2)(NHN)(Br)	H(NBN)	N(BC[6a]Br)(NBH)(H)	B(C[6a]C[6a]2)(NHN)(Br)	H(NBN)	124.7263	6.486	3	124.7263	42.066	3	124.7263	42.066	3	119.5850	33.985	8	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:3:1:	3:3:1:	3:	C[6a]-3:B-3:H-1:	C[6a]-3:N-3:Cl-1:	N-3:	N(C[6a]C[6a]2)(BC[6a]Cl)(H)	B(C[6a]C[6a]2)(NC[6a]H)(Cl)	H(NC[6a]B)	N(C[6a]C[6a]2)(BC[6a]Cl)(H)	B(C[6a]C[6a]2)(NC[6a]H)(Cl)	H(NC[6a]B)	116.0210	0.000	1	116.0210	0.000	1	116.0210	0.000	1	119.5850	33.985	8	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:3:1:	3:3:1:	3:	C[6a]-3:B-3:H-1:	N-3:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(BHN)(H)	B(NC[6a]H)2(H)	H(NC[6a]B)	N(C[6a]C[6a]2)(BHN)(H)	B(NC[6a]H)2(H)	H(NC[6a]B)	119.1845	0.023	2	119.1845	0.001	2	119.1845	0.001	2	119.5850	33.985	8	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:3:1:	3:3:1:	3:	C[6a]-3:B-3:H-1:	N[6]-3:N-3:Br-1:	N-3:	N(C[6a]C[6a]2)(BN[6]Br)(H)	B(N[6]C[6]2)(NC[6a]H)(Br)	H(NC[6a]B)	N(C[6a]C[6a]2)(BN[6]Br)(H)	B(N[6]C[6]2)(NC[6a]H)(Br)	H(NC[6a]B)	113.6760	0.000	1	113.6760	0.000	1	113.6760	0.000	1	119.5850	33.985	8	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:3:1:	3:3:1:	3:	C[6a]-3:B-3:H-1:	N[6]-3:N-3:Cl-1:	N-3:	N(C[6a]C[6a]2)(BN[6]Cl)(H)	B(N[6]C[6]2)(NC[6a]H)(Cl)	H(NC[6a]B)	N(C[6a]C[6a]2)(BN[6]Cl)(H)	B(N[6]C[6]2)(NC[6a]H)(Cl)	H(NC[6a]B)	114.4350	0.000	1	114.4350	0.000	1	114.4350	0.000	1	119.5850	33.985	8	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:3:1:	3:3:2:	3:	C[6a]-3:B-3:H-1:	N[6]-3:N-3:O-2:	N-3:	N(C[6a]C[6a]2)(BN[6]O)(H)	B(N[6]C[6]2)(NC[6a]H)(OC)	H(NC[6a]B)	N(C[6a]C[6a]2)(BN[6]O)(H)	B(N[6]C[6]2)(NC[6a]H)(OC)	H(NC[6a]B)	116.4950	0.000	1	116.4950	0.000	1	116.4950	0.000	1	116.4950	0.000	1	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:3:1:	3:3:3:	3:	B-3:B-3:H-1:	B-3:N-3:N-3:	N-3:	N(BBN)2(H)	B(BNN)(NBH)(NCC)	H(NBB)	N(BBN)2(H)	B(BNN)(NBH)(NCC)	H(NBB)	114.9423	0.842	4	114.9423	0.709	4	114.9423	0.709	4	115.9122	3.574	34	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:3:1:	3:3:3:	3:	C[6a]-3:B-3:H-1:	C[6a]-3:C-3:N-3:	N-3:	N(C[6a]C[6a]2)(BC[6a]C)(H)	B(C[6a]C[6a]2)(CC[6a]C)(NC[6a]H)	H(NC[6a]B)	N(C[6a]C[6a]2)(BC[6a]C)(H)	B(C[6a]C[6a]2)(CC[6a]C)(NC[6a]H)	H(NC[6a]B)	114.8840	0.000	1	114.8840	0.000	1	114.8840	0.000	1	115.9122	3.574	34	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:3:1:	3:3:3:	3:	C[6a]-3:B-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:	N(C[6a]C[6a]2)(BC[6a]2)(H)	B(C[6a]C[6a]2)2(NC[6a]H)	H(NC[6a]B)	N(C[6a]C[6a]2)(BC[6a]2)(H)	B(C[6a]C[6a]2)2(NC[6a]H)	H(NC[6a]B)	113.6245	0.549	2	113.6245	0.302	2	113.6245	0.302	2	115.9122	3.574	34	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:3:1:	3:3:3:	3:	C[6a]-3:B-3:H-1:	C[6a]-3:N-3:N-3:	N-3:	N(C[6a]C[6a]2)(BC[6a]N)(H)	B(C[6a]C[6a]2)(NC[6a]H)2	H(NC[6a]B)	N(C[6a]C[6a]2)(BC[6a]N)(H)	B(C[6a]C[6a]2)(NC[6a]H)2	H(NC[6a]B)	114.2175	0.424	2	114.2175	0.179	2	114.4577	0.263	3	115.9122	3.574	34	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:3:1:	3:3:3:	3:	C[6a]-3:B-3:H-1:	C[6a]-3:N-3:N-3:	N-3:	N(C[6a]C[6a]2)(BC[6a]N)(H)	B(C[6a]C[6a]2)(NC[6a]Li)(NC[6a]H)	H(NC[6a]B)	N(C[6a]C[6a]2)(BC[6a]N)(H)	B(C[6a]C[6a]2)(NC[6a]Li)(NC[6a]H)	H(NC[6a]B)	114.9380	0.000	1	114.9380	0.000	1	114.4577	0.263	3	115.9122	3.574	34	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:3:1:	3:3:3:	3:	C[6a]-3:B-3:H-1:	N-3:B-3:N-3:	N-3:	N(C[6a]C[6a]2)(BBN)(H)	B(NC[6a]H)(BNN)(NCC)	H(NC[6a]B)	N(C[6a]C[6a]2)(BBN)(H)	B(NC[6a]H)(BNN)(NCC)	H(NC[6a]B)	118.9440	0.096	2	118.9440	0.009	2	118.9440	0.009	2	115.9122	3.574	34	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:3:1:	3:3:3:	3:	C[6a]-3:B-3:H-1:	N-3:N-3:B-3:	N-3:	N(C[6a]C[6a]2)(BBN)(H)	B(NC[6a]H)2(BNN)	H(NC[6a]B)	N(C[6a]C[6a]2)(BBN)(H)	B(NC[6a]H)2(BNN)	H(NC[6a]B)	116.5649	2.177	10	116.5649	4.737	10	116.5649	4.737	10	115.9122	3.574	34	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:3:1:	3:3:3:	3:	C[6a]-3:B-3:H-1:	N-3:N-3:N-3:	N-3:	N(C[6a]C[6a]2)(BNN)(H)	B(NC[6a]Ge)(NC[6a]H)(NCC)	H(NC[6a]B)	N(C[6a]C[6a]2)(BNN)(H)	B(NC[6a]Ge)(NC[6a]H)(NCC)	H(NC[6a]B)	116.7340	0.089	2	116.7340	0.008	2	116.0168	2.540	12	115.9122	3.574	34	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:3:1:	3:3:3:	3:	C[6a]-3:B-3:H-1:	N-3:N-3:N-3:	N-3:	N(C[6a]C[6a]2)(BNN)(H)	B(NC[6a]H)2(NCC)	H(NC[6a]B)	N(C[6a]C[6a]2)(BNN)(H)	B(NC[6a]H)2(NCC)	H(NC[6a]B)	115.1873	1.861	4	115.1873	3.464	4	116.0168	2.540	12	115.9122	3.574	34	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:3:1:	3:3:3:	3:	C[6a]-3:B-3:H-1:	N-3:N-3:N-3:	N-3:	N(C[6a]C[6a]2)(BNN)(H)	B(NC[6a]H)3	H(NC[6a]B)	N(C[6a]C[6a]2)(BNN)(H)	B(NC[6a]H)3	H(NC[6a]B)	116.3308	1.623	6	116.3308	2.634	6	116.0168	2.540	12	115.9122	3.574	34	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:3:1:	4:3:3:	3:	C[6a]-3:B-3:H-1:	C[5]-4:N-3:N-3:	N-3:	N(C[6a]C[6a]2)(BC[5]N)(H)	B(C[5]C[5]2Fe)(NC[6a]H)2	H(NC[6a]B)	N(C[6a]C[6a]2)(BC[5]N)(H)	B(C[5]C[5]2Fe)(NC[6a]H)2	H(NC[6a]B)	116.0300	1.076	2	116.0300	1.158	2	116.0300	1.158	2	116.0300	1.158	2	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:4:1:	3:3:3:	3:	B-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:	N(BC[6a]2)(SCOO)(H)	B(C[6a]C[6a]2)2(NHS)	H(NBS)	N(BC[6a]2)(SCOO)(H)	B(C[6a]C[6a]2)2(NHS)	H(NBS)	115.2600	0.000	1	115.2600	0.000	1	115.2600	0.000	1	115.2600	0.000	1	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:4:1:	3:4:3:	3:	B-3:C-4:H-1:	C[6a]-3:C-4:N-3:	N-3:	N(BC[6a]C)(CC3)(H)	B(C[6a]C[6a]2)(CRhCC)(NCH)	H(NBC)	N(BC[6a]C)(CC3)(H)	B(C[6a]C[6a]2)(CRhCC)(NCH)	H(NBC)	112.4033	0.868	3	112.4033	0.754	3	112.4033	0.754	3	112.4033	0.754	3	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:4:1:	4:3:3:	3:	B-3:C-4:H-1:	C[5]-4:N-3:N-3:	N-3:	N(BC[5]N)(CC3)(H)	B(C[5]C[5,6a]2H)(NCC)(NCH)	H(NBC)	N(BC[5]N)(CC3)(H)	B(C[5]C[5,6a]2H)(NCC)(NCH)	H(NBC)	116.4840	0.000	1	116.4840	0.000	1	114.4784	2.810	10	114.4784	2.810	10	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:4:1:	4:3:3:	3:	B-3:C-4:H-1:	C[5]-4:N-3:N-3:	N-3:	N(BC[5]N)(CC3)(H)	B(C[5]C[5]2Fe)(NCH)2	H(NBC)	N(BC[5]N)(CC3)(H)	B(C[5]C[5]2Fe)(NCH)2	H(NBC)	114.1761	1.706	8	114.1761	2.910	8	114.4784	2.810	10	114.4784	2.810	10	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	3:4:1:	4:3:3:	3:	B-3:C-4:H-1:	C[5]-4:N-3:N-3:	N-3:	N(BC[5]N)(CCCH)(H)	B(C[5]C[5,6a]C[5]H)(NCC)(NCH)	H(NBC)	N(BC[5]N)(CCCH)(H)	B(C[5]C[5,6a]C[5]H)(NCC)(NCH)	H(NBC)	114.8910	0.000	1	114.8910	0.000	1	114.4784	2.810	10	114.4784	2.810	10	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	4:3:1:	3:3:1:	3:	C-4:B-3:H-1:	N-3:N-3:H-1:	N-3:	N(CC3)(BHN)(H)	B(NC[6a]2)(NCH)(H)	H(NBC)	N(CC3)(BHN)(H)	B(NC[6a]2)(NCH)(H)	H(NBC)	117.7980	0.000	2	117.7980	0.000	2	117.7980	0.000	2	116.4627	6.571	6	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	4:3:1:	3:3:1:	3:	P-4:B-3:H-1:	N-3:N-3:H-1:	N-3:	N(PBCC)(BHN)(H)	B(NHP)2(H)	H(NBP)	N(PBCC)(BHN)(H)	B(NHP)2(H)	H(NBP)	115.7950	3.028	4	115.7950	9.168	4	115.7950	9.168	4	116.4627	6.571	6	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP2_SP-NON_SP2	N	B	H	4:3:1:	3:3:3:	3:	S-4:B-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:	N(SC[6a]OO)(BC[6a]2)(H)	B(C[6a]C[6a]2)2(NHS)	H(NBS)	N(SC[6a]OO)(BC[6a]2)(H)	B(C[6a]C[6a]2)2(NHS)	H(NBS)	116.2760	0.098	2	116.2760	0.010	2	116.2760	0.010	2	116.2760	0.010	2	116.2407	9.497	70	116.2407	9.497	70
956	770	951	0:SP3_SP-NON_SP2	N	B	H	3:3:1:	3:3:3:	3:	C[6a]-3:B-3:H-1:	N-3:N-3:N-3:	N-3:	N(C[6a]C[6a]2)(BNN)(H)	B(NC[6a]Ge)(NC[6a]H)(NCC)	H(NC[6a]B)	N(C[6a]C[6a]2)(BNN)(H)	B(NC[6a]Ge)(NC[6a]H)(NCC)	H(NC[6a]B)	119.5550	0.000	1	119.5550	0.000	1	119.5550	0.000	1	119.5550	0.000	1	119.5550	0.000	1	119.5550	0.000	1
956	770	952	0:SP2_SP2_SP3	N	B	S	3:4:1:	3:3:3:	4:3:1:1:	B-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C-4:N-3:O-1:O-1:	N(BC[6a]2)(SCOO)(H)	B(C[6a]C[6a]2)2(NHS)	S(CH3)(NBH)(O)2	N(BC[6a]2)(SCOO)(H)	B(C[6a]C[6a]2)2(NHS)	S(CH3)(NBH)(O)2	129.4850	0.000	1	129.4850	0.000	1	129.4850	0.000	1	129.4850	0.000	1	128.1137	1.424	3	128.1137	1.424	3
956	770	952	0:SP2_SP2_SP3	N	B	S	4:3:1:	3:3:3:	3:3:1:1:	S-4:B-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(BC[6a]2)(H)	B(C[6a]C[6a]2)2(NHS)	S(C[6a]C[6a]2)(NBH)(O)2	N(SC[6a]OO)(BC[6a]2)(H)	B(C[6a]C[6a]2)2(NHS)	S(C[6a]C[6a]2)(NBH)(O)2	127.4280	0.164	2	127.4280	0.027	2	127.4280	0.027	2	127.4280	0.027	2	128.1137	1.424	3	128.1137	1.424	3
956	770	956	0:SP2_SP2_SP2	N	B	N	3:3:1:	3:3:1:	3:3:1:	B-3:N-3:H-1:	C[6a]-3:N-3:Br-1:	B-3:N-3:H-1:	N(BC[6a]Br)(NBH)(H)	B(C[6a]C[6a]2)(NHN)(Br)	N(BC[6a]Br)(NBH)(H)	N(BC[6a]Br)(NBH)(H)	B(C[6a]C[6a]2)(NHN)(Br)	N(BC[6a]Br)(NBH)(H)	127.9740	0.746	3	127.9740	0.557	3	127.9740	0.557	3	127.9740	0.557	3	123.6042	36.100	5	123.6042	36.100	5
956	770	956	0:SP2_SP2_SP2	N	B	N	3:3:3:	4:3:3:	3:3:3:	C[6a]-3:N-3:B-3:	C[6]-4:N-3:N-3:	C[6a]-3:N-3:B-3:	N(C[6a]C[6a]2)(NC[6a]B)(BC[6]N)	B(C[6]C[6]2Cr)(NC[6a]N)(NCC)	N(C[6a]C[6a]2)(NC[6a]B)(BC[6]N)	N(C[6a]C[6a]2)(NC[6a]B)(BC[6]N)	B(C[6]C[6]2Cr)(NC[6a]N)(NCC)	N(C[6a]C[6a]2)(NC[6a]B)(BC[6]N)	117.0495	0.267	2	117.0495	0.071	2	117.0495	0.071	2	117.0495	0.071	2	123.6042	36.100	5	123.6042	36.100	5
956	770	992	0:SP2_SP2_SP3	N	B	P	3:4:4:	3:3:3:	4:4:4:3:	B-3:C-4:P-4:	C[6a]-3:C[6a]-3:N-3:	C-4:C-4:C-4:N-3:	N(BC[6a]2)(CH3)(PC3)	B(C[6a]C[6a]2)2(NCP)	P(CCHH)3(NBC)	N(BC[6a]2)(CH3)(PC3)	B(C[6a]C[6a]2)2(NCP)	P(CCHH)3(NBC)	129.5060	0.000	1	129.5060	0.000	1	129.5060	0.000	1	129.5060	0.000	1	129.1794	11.432	5	129.1794	11.432	5
956	770	992	0:SP2_SP2_SP3	N	B	P	4:3:1:	3:3:1:	4:4:4:3:	P-4:B-3:H-1:	N-3:N-3:H-1:	B-4:C-4:C-4:N-3:	N(PBCC)(BHN)(H)	B(NHP)2(H)	P(BH3)(CC3)2(NBH)	N(PBCC)(BHN)(H)	B(NHP)2(H)	P(BH3)(CC3)2(NBH)	129.0978	3.899	4	129.0978	15.199	4	129.0978	15.199	4	129.0978	15.199	4	129.1794	11.432	5	129.1794	11.432	5
956	778	893	0:SP3_SP3_SPD5	N	C[3x3,4,3x5,14x6]	O	5:2:1:	6:6:6:6:3:	3:1:	C[3x3,4,3x5,14x6]-5:O-2:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:N-3:	N-3:H-1:	N(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(OH)(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(NHO)	O(NC[3x3,4,3x5,14x6]H)(H)	N(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(OH)(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(NHO){1|B<6>,1|C<3>,5|H<1>}	O(NC[3x3,4,3x5,14x6]H)(H)	111.8520	0.000	1	111.8520	0.000	1	111.8520	0.000	1	111.8520	0.000	1	111.8520	0.000	1	111.8520	0.000	1
956	778	951	0:SP2_SP-NON_SPD5	N	C[3x3,4,3x5,14x6]	H	5:1:1:	6:6:6:6:3:	3:	C[3x3,4,3x5,14x6]-5:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:N-3:	N-3:	N(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(NHH)	H(NC[3x3,4,3x5,14x6]H)	N(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(NHH){1|B<6>,1|C<3>,5|H<1>}	H(NC[3x3,4,3x5,14x6]H)	115.7090	3.917	2	115.7090	15.346	2	115.7090	15.346	2	115.7090	15.346	2	115.7090	15.346	2	115.7090	15.346	2
956	778	951	0:SP3_SP-NON_SPD5	N	C[3x3,3x5,12x6]	H	5:4:1:	6:6:6:5:3:	3:	C[3x3,3x5,12x6]-5:C-4:H-1:	B[5x3,3x5,11x6]-6:B[5x3,3x5,11x6]-6:B[4x3,3x5,12x6]-6:C[3x3,3x5,12x6]-5:N-3:	N-3:	N(C[3x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CC3)(H)	C[3x3,3x5,12x6](B[5x3,3x5,11x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[4x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2H[3]H)(C[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]C)(NCH)	H(NC[3x3,3x5,12x6]C)	N(C[3x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CC3)(H)	C[3x3,3x5,12x6](B[5x3,3x5,11x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[4x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2H[3]H)(C[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]C)(NCH){1|B<6>,5|H<1>}	H(NC[3x3,3x5,12x6]C)	109.3520	0.000	1	109.3520	0.000	1	109.3520	0.000	1	109.3520	0.000	1	109.3520	0.000	1	112.7574	5.507	9
956	778	951	0:SP3_SP-NON_SPD5	N	C[3x3,4,3x5,14x6]	H	5:1:1:	6:6:6:6:3:	3:	C[3x3,4,3x5,14x6]-5:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:N-3:	N-3:	N(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(NHH)	H(NC[3x3,4,3x5,14x6]H)	N(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(NHH){1|B<6>,1|C<3>,5|H<1>}	H(NC[3x3,4,3x5,14x6]H)	113.4693	1.354	4	113.4693	1.832	4	113.4693	1.832	4	113.4693	1.832	4	113.1831	4.430	8	112.7574	5.507	9
956	778	951	0:SP3_SP-NON_SPD5	N	C[3x3,4,3x5,14x6]	H	5:2:1:	6:6:6:6:3:	3:	C[3x3,4,3x5,14x6]-5:O-2:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:N-3:	N-3:	N(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(OH)(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(NHO)	H(NC[3x3,4,3x5,14x6]O)	N(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(OH)(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(NHO){1|B<6>,1|C<3>,5|H<1>}	H(NC[3x3,4,3x5,14x6]O)	110.5260	0.000	1	110.5260	0.000	1	110.5260	0.000	1	110.5260	0.000	1	113.1831	4.430	8	112.7574	5.507	9
956	778	951	0:SP3_SP-NON_SPD5	N	C[3x3,4,3x5,14x6]	H	5:4:1:	6:6:6:6:3:	3:	C[3x3,4,3x5,14x6]-5:C-4:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:N-3:	N-3:	N(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[6a]HH)(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(NCH)	H(NC[3x3,4,3x5,14x6]C)	N(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[6a]HH)(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(NCH){1|B<6>,1|N<3>,5|H<1>}	H(NC[3x3,4,3x5,14x6]C)	113.6873	2.947	3	113.6873	8.682	3	113.6873	8.682	3	113.6873	8.682	3	113.1831	4.430	8	112.7574	5.507	9
956	786	952	0:SP2_SP3_SP3	N	B[5]	S	4:4:4:	3:4:3:1:	3:4:1:1:	B[5]-4:S-4:S-4:	C[5,6a]-3:P[5]-4:N-3:H-1:	N-3:C-4:O-1:O-1:	N(B[5]C[5,6a]P[5]H)(SCOO)2	B[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]CC)(NSS)(H)	S(NB[5]S)(CF3)(O)2	N(B[5]C[5,6a]P[5]H)(SCOO)2	B[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]CC)(NSS)(H){1|H<1>,3|C<3>}	S(NB[5]S)(CF3)(O)2	119.1950	3.275	2	119.1950	10.728	2	119.1950	10.728	2	119.1950	10.728	2	119.1950	10.728	2	119.1950	10.728	2
956	790	790	0:SP3_SP-NON_SP-NON	N	Cl	Cl	3:1:1:	3:	3:	C-3:Cl-1:Cl-1:	N-3:	N-3:	N(CC[6a]N)(Cl)2	Cl(NClC)	Cl(NClC)	N(CC[6a]N)(Cl)2	Cl(NClC)	Cl(NClC)	109.4200	0.000	1	109.4200	0.000	1	109.4200	0.000	1	109.4200	0.000	1	109.7365	0.200	2	109.7365	0.200	2
956	790	790	0:SP3_SP-NON_SP-NON	N	Cl	Cl	4:1:1:	3:	3:	S-4:Cl-1:Cl-1:	N-3:	N-3:	N(SC[6a]OO)(Cl)2	Cl(NClS)	Cl(NClS)	N(SC[6a]OO)(Cl)2	Cl(NClS)	Cl(NClS)	110.0530	0.000	1	110.0530	0.000	1	110.0530	0.000	1	110.0530	0.000	1	109.7365	0.200	2	109.7365	0.200	2
956	790	930	0:SP2_SP-NON_SP2	N	Cl	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:Cl-1:	N-3:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(Cl)	Cl(NC[6a]C)	C(C[6a]C[6a]2)(NC[6a]Cl)(O)	N(C[6a]C[6a]2)(CC[6a]O)(Cl)	Cl(NC[6a]C)	C(C[6a]C[6a]2)(NC[6a]Cl)(O)	116.4545	0.084	2	116.4545	0.007	2	116.4545	0.007	2	116.4545	0.007	2	116.3263	0.031	4	116.3263	0.031	4
956	790	930	0:SP2_SP-NON_SP2	N	Cl	C	3:3:1:	3:	3:4:1:	C[6a]-3:C-3:Cl-1:	N-3:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCO)(Cl)	Cl(NC[6a]C)	C(NC[6a]Cl)(CH3)(O)	N(C[6a]C[6a]2)(CCO)(Cl)	Cl(NC[6a]C)	C(NC[6a]Cl)(CH3)(O)	116.0980	0.000	1	116.0980	0.000	1	116.0980	0.000	1	116.0980	0.000	1	116.3263	0.031	4	116.3263	0.031	4
956	790	930	0:SP2_SP-NON_SP2	N	Cl	C	3:4:1:	3:	3:3:1:	C-3:C-4:Cl-1:	N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC3)(Cl)	Cl(NCC)	C(C[6a]C[6a]2)(NClC)(O)	N(CC[6a]O)(CC3)(Cl)	Cl(NCC)	C(C[6a]C[6a]2)(NClC)(O)	116.2980	0.000	1	116.2980	0.000	1	116.2980	0.000	1	116.2980	0.000	1	116.3263	0.031	4	116.3263	0.031	4
956	790	930	0:SP3_SP-NON_SP2	N	Cl	C	3:1:1:	3:	3:3:2:	C-3:Cl-1:Cl-1:	N-3:	C[6a]-3:N-3:N-2:	N(CC[6a]N)(Cl)2	Cl(NClC)	C(C[6a]C[6a]2)(NCl2)(NCl)	N(CC[6a]N)(Cl)2	Cl(NClC)	C(C[6a]C[6a]2)(NCl2)(NCl)	113.4250	1.027	2	113.4250	1.054	2	113.4250	1.054	2	113.4250	1.054	2	113.4250	1.054	2	113.4250	1.054	2
956	790	951	0:SP2_SP-NON_SP-NON	N	Cl	H	3:1:1:	3:	3:	C[6a]-3:Cl-1:H-1:	N-3:	N-3:	N(C[6a]C[6a]N[6a])(Cl)(H)	Cl(NC[6a]H)	H(NC[6a]Cl)	N(C[6a]C[6a]N[6a])(Cl)(H)	Cl(NC[6a]H)	H(NC[6a]Cl)	122.8140	0.000	1	122.8140	0.000	1	122.8140	0.000	1	122.8140	0.000	1	122.8140	0.000	1	122.8140	0.000	1
956	790	952	0:SP3_SP-NON_SP3	N	Cl	S	4:1:1:	3:	3:3:1:1:	S-4:Cl-1:Cl-1:	N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(Cl)2	Cl(NClS)	S(C[6a]C[6a]2)(NCl2)(O)2	N(SC[6a]OO)(Cl)2	Cl(NClS)	S(C[6a]C[6a]2)(NCl2)(O)2	110.1625	0.507	2	110.1625	0.257	2	110.1625	0.257	2	110.1625	0.257	2	112.1825	5.506	6	112.1825	5.506	6
956	790	952	0:SP3_SP-NON_SP3	N	Cl	S	4:4:1:	3:	3:3:1:1:	S-4:C-4:Cl-1:	N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(Cl)	Cl(NCS)	S(C[6a]C[6a]2)(NClC)(O)2	N(SC[6a]OO)(CCHH)(Cl)	Cl(NCS)	S(C[6a]C[6a]2)(NClC)(O)2	111.9410	0.000	1	111.9410	0.000	1	111.3610	0.673	2	111.3610	0.673	2	112.1825	5.506	6	112.1825	5.506	6
956	790	952	0:SP3_SP-NON_SP3	N	Cl	S	4:4:1:	3:	3:3:1:1:	S-4:C-4:Cl-1:	N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CH3)(Cl)	Cl(NCS)	S(C[6a]C[6a]2)(NClC)(O)2	N(SC[6a]OO)(CH3)(Cl)	Cl(NCS)	S(C[6a]C[6a]2)(NClC)(O)2	110.7810	0.000	1	110.7810	0.000	1	111.3610	0.673	2	111.3610	0.673	2	112.1825	5.506	6	112.1825	5.506	6
956	790	952	0:SP3_SP-NON_SP3	N	Cl	S	4:4:1:	3:	3:4:1:1:	S-4:S-4:Cl-1:	N-3:	N-3:C-4:O-1:O-1:	N(SCOO)2(Cl)	Cl(NSS)	S(NClS)(CH3)(O)2	N(SCOO)2(Cl)	Cl(NSS)	S(NClS)(CH3)(O)2	115.0240	0.970	2	115.0240	0.941	2	115.0240	0.941	2	115.0240	0.941	2	112.1825	5.506	6	112.1825	5.506	6
956	813	863	0:SP2_SP2_SP2	N	N[5a]	O	3:1:1:	3:2:3:	3:	N[5a]-3:O-1:O-1:	C[5a,6a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a,6a]N[5a])(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NOO)	O(NN[5a]O)	N(N[5a]C[5a,6a]N[5a])(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NOO){2|C<3>,2|H<1>}	O(NN[5a]O)	116.1510	1.628	2	116.1510	2.650	2	116.1510	2.650	2	115.2656	1.572	8	115.6613	1.920	10	115.6613	1.920	10
956	813	863	0:SP2_SP2_SP2	N	N[5a]	O	3:1:1:	3:2:3:	3:	N[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(O)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(NOO)	O(NN[5a]O)	N(N[5a]C[5a]N[5a])(O)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|N<3>}	O(NN[5a]O)	114.8957	1.141	4	114.9705	1.252	6	114.9705	1.252	6	115.2656	1.572	8	115.6613	1.920	10	115.6613	1.920	10
956	813	863	0:SP2_SP2_SP2	N	N[5a]	O	3:1:1:	3:2:3:	3:	N[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(O)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(NOO)	O(NN[5a]O)	N(N[5a]C[5a]N[5a])(O)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	O(NN[5a]O)	115.1200	1.513	2	114.9705	1.252	6	114.9705	1.252	6	115.2656	1.572	8	115.6613	1.920	10	115.6613	1.920	10
956	813	863	0:SP2_SP2_SP2	N	N[5a]	O	3:1:1:	3:3:3:	3:	N[5a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6a]-3:N-3:	N-3:	N(N[5a]C[5a,6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(NOO)	O(NN[5a]O)	N(N[5a]C[5a,6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(NOO){2|H<1>,4|C<3>}	O(NN[5a]O)	117.2440	0.136	2	117.2440	0.018	2	117.2440	0.018	2	117.2440	0.018	2	115.6613	1.920	10	115.6613	1.920	10
956	813	930	0:SP2_SP2_SP2	N	N[5a]	C	3:3:1:	3:2:3:	3:1:1:	N[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:H-1:O-1:	N(N[5a]C[5a]N[5a])(CHO)(H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(NCH)	C(NN[5a]H)(H)(O)	N(N[5a]C[5a]N[5a])(CHO)(H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(NCH)	C(NN[5a]H)(H)(O)	119.1060	0.000	1	119.1060	0.000	1	119.1060	0.000	1	119.1060	0.000	1	118.7167	2.664	27	118.7167	2.664	27
956	813	930	0:SP2_SP2_SP2	N	N[5a]	C	3:3:1:	3:2:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[6]-3:N-3:H-1:	N(N[5a]C[5a]N[5a])(CC[6]H)(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(NCH)	C(C[6]C[6]2)(NN[5a]H)(H)	N(N[5a]C[5a]N[5a])(CC[6]H)(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(NCH){2|H<1>}	C(C[6]C[6]2)(NN[5a]H)(H)	119.8850	0.000	1	119.8850	0.000	1	119.8850	0.000	1	119.8850	0.000	1	118.7167	2.664	27	118.7167	2.664	27
956	813	930	0:SP2_SP2_SP2	N	N[5a]	C	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5,5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]2)(NCH)	C(C[6a]C[6a]2)(NN[5a]H)(O)	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]2)(NCH){1|O<2>,5|C<3>}	C(C[6a]C[6a]2)(NN[5a]H)(O)	119.3105	1.610	2	119.3105	2.592	2	118.9617	1.661	3	118.5292	2.116	17	118.7167	2.664	27	118.7167	2.664	27
956	813	930	0:SP2_SP2_SP2	N	N[5a]	C	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5,5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH)	C(C[6a]C[6a]2)(NN[5a]H)(O)	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH){6|C<3>}	C(C[6a]C[6a]2)(NN[5a]H)(O)	118.2640	0.000	1	118.2640	0.000	1	118.9617	1.661	3	118.5292	2.116	17	118.7167	2.664	27	118.7167	2.664	27
956	813	930	0:SP2_SP2_SP2	N	N[5a]	C	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5a,6]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(N[5a]C[5a,6]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(NCH)	C(C[6a]C[6a]2)(NN[5a]H)(O)	N(N[5a]C[5a,6]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(NCH){2|C<4>,2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(NN[5a]H)(O)	118.6410	0.000	1	118.6410	0.000	1	118.6410	0.000	1	118.5292	2.116	17	118.7167	2.664	27	118.7167	2.664	27
956	813	930	0:SP2_SP2_SP2	N	N[5a]	C	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH)	C(C[6a]C[6a]2)(NN[5a]H)(O)	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH){1|H<1>,1|O<2>,4|C<3>}	C(C[6a]C[6a]2)(NN[5a]H)(O)	120.9910	0.000	1	119.9390	3.938	3	119.0688	3.747	5	118.5292	2.116	17	118.7167	2.664	27	118.7167	2.664	27
956	813	930	0:SP2_SP2_SP2	N	N[5a]	C	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH)	C(C[6a]C[6a]2)(NN[5a]H)(O)	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH){1|H<1>,5|C<3>}	C(C[6a]C[6a]2)(NN[5a]H)(O)	119.4130	2.493	2	119.9390	3.938	3	119.0688	3.747	5	118.5292	2.116	17	118.7167	2.664	27	118.7167	2.664	27
956	813	930	0:SP2_SP2_SP2	N	N[5a]	C	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(NCH)	C(C[6a]C[6a]2)(NN[5a]H)(O)	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(NCH){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(NN[5a]H)(O)	117.7635	1.197	2	117.7635	1.433	2	119.0688	3.747	5	118.5292	2.116	17	118.7167	2.664	27	118.7167	2.664	27
956	813	930	0:SP2_SP2_SP2	N	N[5a]	C	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6]-3:N-3:H-1:	N(N[5a]C[5a]2)(CC[6]H)(H)	N[5a](C[5a]N[5a]H)2(NCH)	C(C[6]C[6]2)(NN[5a]H)(H)	N(N[5a]C[5a]2)(CC[6]H)(H)	N[5a](C[5a]N[5a]H)2(NCH)	C(C[6]C[6]2)(NN[5a]H)(H)	119.4420	0.000	1	119.4420	0.000	1	119.4420	0.000	1	118.5292	2.116	17	118.7167	2.664	27	118.7167	2.664	27
956	813	930	0:SP2_SP2_SP2	N	N[5a]	C	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[5a]C)2(NCH)	C(C[6a]C[6a]2)(NN[5a]H)(O)	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[5a]C)2(NCH){2|C<3>}	C(C[6a]C[6a]2)(NN[5a]H)(O)	118.8845	0.455	2	118.8027	0.123	3	117.8120	1.513	7	118.5292	2.116	17	118.7167	2.664	27	118.7167	2.664	27
956	813	930	0:SP2_SP2_SP2	N	N[5a]	C	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[5a]C)2(NCH)	C(C[6a]C[6a]2)(NN[5a]H)(O)	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[5a]C)2(NCH){2|H<1>}	C(C[6a]C[6a]2)(NN[5a]H)(O)	118.6390	0.000	1	118.8027	0.123	3	117.8120	1.513	7	118.5292	2.116	17	118.7167	2.664	27	118.7167	2.664	27
956	813	930	0:SP2_SP2_SP2	N	N[5a]	C	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(NCH)	C(C[6a]C[6a]2)(NN[5a]H)(O)	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(NCH){2|C<4>}	C(C[6a]C[6a]2)(NN[5a]H)(O)	116.1460	0.000	1	116.1460	0.000	1	117.8120	1.513	7	118.5292	2.116	17	118.7167	2.664	27	118.7167	2.664	27
956	813	930	0:SP2_SP2_SP2	N	N[5a]	C	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NCH)	C(C[6a]C[6a]2)(NN[5a]H)(O)	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NCH){2|C<3>}	C(C[6a]C[6a]2)(NN[5a]H)(O)	116.1000	0.000	1	116.1000	0.000	1	117.8120	1.513	7	118.5292	2.116	17	118.7167	2.664	27	118.7167	2.664	27
956	813	930	0:SP2_SP2_SP2	N	N[5a]	C	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[6a]N[5a])2(NCH)	C(C[6a]C[6a]N[6a])(NN[5a]H)(O)	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[6a]N[5a])2(NCH){2|C<3>,2|N<2>}	C(C[6a]C[6a]N[6a])(NN[5a]H)(O)	118.0150	0.317	2	118.0150	0.100	2	117.8120	1.513	7	118.5292	2.116	17	118.7167	2.664	27	118.7167	2.664	27
956	813	930	0:SP2_SP2_SP2	N	N[5a]	C	3:3:1:	3:3:3:	3:3:3:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:N-3:N-3:	N(N[5a]C[5a]2)(CNN)(H)	N[5a](C[5a]N[5a]H)2(NCH)	C(NN[5a]H)(NHH)2	N(N[5a]C[5a]2)(CNN)(H)	N[5a](C[5a]N[5a]H)2(NCH)	C(NN[5a]H)(NHH)2	119.6270	0.000	1	119.6270	0.000	1	119.6270	0.000	1	119.6270	0.000	1	118.7167	2.664	27	118.7167	2.664	27
956	813	930	0:SP2_SP2_SP2	N	N[5a]	C	3:3:1:	3:3:3:	3:4:1:	N[5a]-3:C-3:H-1:	C[5,5a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(N[5a]C[5,5a]C[5a])(CCO)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH)	C(NN[5a]H)(CC3)(O)	N(N[5a]C[5,5a]C[5a])(CCO)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH){6|C<3>}	C(NN[5a]H)(CC3)(O)	119.0590	0.000	1	119.0590	0.000	1	119.0590	0.000	1	120.1753	0.941	3	118.7167	2.664	27	118.7167	2.664	27
956	813	930	0:SP2_SP2_SP2	N	N[5a]	C	3:3:1:	3:3:3:	3:4:1:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(N[5a]C[5a,6a]C[5a])(CCO)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH)	C(NN[5a]H)(CH3)(O)	N(N[5a]C[5a,6a]C[5a])(CCO)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH){1|H<1>,5|C<3>}	C(NN[5a]H)(CH3)(O)	120.6510	0.000	1	120.7335	0.014	2	120.7335	0.014	2	120.1753	0.941	3	118.7167	2.664	27	118.7167	2.664	27
956	813	930	0:SP2_SP2_SP2	N	N[5a]	C	3:3:1:	3:3:3:	3:4:1:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(N[5a]C[5a,6a]C[5a])(CCO)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH)	C(NN[5a]H)(CH3)(O)	N(N[5a]C[5a,6a]C[5a])(CCO)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH){2|H<1>,4|C<3>}	C(NN[5a]H)(CH3)(O)	120.8160	0.000	1	120.7335	0.014	2	120.7335	0.014	2	120.1753	0.941	3	118.7167	2.664	27	118.7167	2.664	27
956	813	930	0:SP2_SP2_SP2	N	N[5a]	C	3:3:1:	3:3:3:	3:4:3:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:C-4:C-3:	N(N[5a]C[5a]2)(CCC)(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NCH)	C(NN[5a]H)(CH3)(CCH)	N(N[5a]C[5a]2)(CCC)(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NCH){1|C<2>}	C(NN[5a]H)(CH3)(CCH)	120.4170	0.000	1	120.4170	0.000	1	120.4170	0.000	1	120.4170	0.000	1	118.7167	2.664	27	118.7167	2.664	27
956	813	930	0:SP2_SP2_SP2	N	N[5a]	C	3:3:3:	3:2:3:	3:4:1:	N[5a]-3:C-3:C-3:	C[5a]-3:N[5a]-2:N-3:	N-3:C-4:O-1:	N(N[5a]C[5a]N[5a])(CCO)2	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(NCC)	C(NN[5a]C)(CH3)(O)	N(N[5a]C[5a]N[5a])(CCO)2	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(NCC)	C(NN[5a]C)(CH3)(O)	115.8480	2.167	2	115.8480	4.694	2	115.8480	4.694	2	115.8480	4.694	2	118.7167	2.664	27	118.7167	2.664	27
956	813	930	0:SP2_SP2_SP2	N	N[5a]	C	3:4:3:	3:3:3:	3:3:1:	N[5a]-3:C-4:C-3:	C[5a]-3:C[5a]-3:N-3:	N-3:N-3:O-1:	N(N[5a]C[5a]2)(CC[6a]HH)(CNO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Cl)(NCC)	C(NC[6a]H)(NN[5a]C)(O)	N(N[5a]C[5a]2)(CC[6a]HH)(CNO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Cl)(NCC){1|C<4>,1|H<1>,2|C<3>}	C(NC[6a]H)(NN[5a]C)(O)	119.0990	0.000	1	119.0990	0.000	1	119.0990	0.000	1	119.0990	0.000	1	118.7167	2.664	27	118.7167	2.664	27
956	813	930	0:SP3_SP2_SP2	N	N[5a]	C	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5,5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH)	C(C[6a]C[6a]2)(NN[5a]H)(O)	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH){6|C<3>}	C(C[6a]C[6a]2)(NN[5a]H)(O)	116.2450	0.000	1	116.2450	0.000	1	116.2450	0.000	1	116.5890	0.237	2	116.5890	0.237	2	116.5890	0.237	2
956	813	930	0:SP3_SP2_SP2	N	N[5a]	C	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(NCH)	C(C[6a]C[6a]2)(NN[5a]H)(O)	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(NCH){2|C<4>}	C(C[6a]C[6a]2)(NN[5a]H)(O)	116.9330	0.000	1	116.9330	0.000	1	116.9330	0.000	1	116.5890	0.237	2	116.5890	0.237	2	116.5890	0.237	2
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a,6a]C[5a])(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(NHH)	H(NN[5a]H)	N(N[5a]C[5a,6a]C[5a])(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(NHH){1|H<1>,3|C<3>}	H(NN[5a]H)	119.9710	0.006	2	119.9710	0.000	2	119.9710	0.000	2	119.9910	0.000	8	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH)	H(NN[5a]H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH){1|C<3>,1|N<2>}	H(NN[5a]H)	120.0010	0.009	4	120.0010	0.000	4	119.9977	0.000	6	119.9910	0.000	8	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])2(NHH)	H(NN[5a]H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])2(NHH){2|C<3>,2|N<2>}	H(NN[5a]H)	119.9910	0.037	2	119.9910	0.001	2	119.9977	0.000	6	119.9910	0.000	8	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(CC[6]H)(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(NCH)	H(NN[5a]C)	N(N[5a]C[5a]N[5a])(CC[6]H)(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(NCH){2|H<1>}	H(NN[5a]C)	116.3170	0.000	1	116.3170	0.000	1	115.4680	1.442	2	111.8526	8.165	11	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(CHO)(H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(NCH)	H(NN[5a]C)	N(N[5a]C[5a]N[5a])(CHO)(H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(NCH)	H(NN[5a]C)	114.6190	0.000	1	114.6190	0.000	1	115.4680	1.442	2	111.8526	8.165	11	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	H(NC[6a]N[5a])	N(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|C<3>}	H(NC[6a]N[5a])	111.6173	2.062	7	111.6111	3.646	8	111.0492	6.032	9	111.8526	8.165	11	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	H(NC[6a]N[5a])	N(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|C<4>}	H(NC[6a]N[5a])	111.5680	0.000	1	111.6111	3.646	8	111.0492	6.032	9	111.8526	8.165	11	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(NC[6a]H)	H(NC[6a]N[5a])	N(N[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(NC[6a]H){1|N<3>}	H(NC[6a]N[5a])	106.5540	0.000	1	106.5540	0.000	1	111.0492	6.032	9	111.8526	8.165	11	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5,5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5,5a]C[5a])(CCO)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH)	H(NN[5a]C)	N(N[5a]C[5,5a]C[5a])(CCO)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH){6|C<3>}	H(NN[5a]C)	120.4040	0.000	1	120.4040	0.000	1	119.2135	5.797	4	118.4054	9.323	22	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5,5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]2)(NCH)	H(NN[5a]C)	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]2)(NCH){1|O<2>,5|C<3>}	H(NN[5a]C)	120.3890	0.817	2	120.3890	0.668	2	119.2135	5.797	4	118.4054	9.323	22	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5,5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH)	H(NN[5a]C)	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH){6|C<3>}	H(NN[5a]C)	115.6720	0.000	1	115.6720	0.000	1	119.2135	5.797	4	118.4054	9.323	22	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a,6]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a,6]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(NCH)	H(NN[5a]C)	N(N[5a]C[5a,6]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(NCH){2|C<4>,2|H<1>,3|C<3>}	H(NN[5a]C)	120.6680	0.000	1	120.6680	0.000	1	120.6680	0.000	1	118.4054	9.323	22	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a,6a]C[5a])(CCO)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH)	H(NN[5a]C)	N(N[5a]C[5a,6a]C[5a])(CCO)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH){1|H<1>,5|C<3>}	H(NN[5a]C)	117.3030	0.000	1	118.4490	2.627	2	119.7660	2.293	7	118.4054	9.323	22	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a,6a]C[5a])(CCO)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH)	H(NN[5a]C)	N(N[5a]C[5a,6a]C[5a])(CCO)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH){2|H<1>,4|C<3>}	H(NN[5a]C)	119.5950	0.000	1	118.4490	2.627	2	119.7660	2.293	7	118.4054	9.323	22	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH)	H(NN[5a]C)	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH){1|H<1>,1|O<2>,4|C<3>}	H(NN[5a]C)	119.5020	0.000	1	119.7343	1.782	3	119.7660	2.293	7	118.4054	9.323	22	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH)	H(NN[5a]C)	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH){1|H<1>,5|C<3>}	H(NN[5a]C)	119.8505	1.866	2	119.7343	1.782	3	119.7660	2.293	7	118.4054	9.323	22	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(NCH)	H(NN[5a]C)	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(NCH){1|H<1>,2|C<3>}	H(NN[5a]C)	121.1305	0.610	2	121.1305	0.372	2	119.7660	2.293	7	118.4054	9.323	22	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(CCC)(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NCH)	H(NN[5a]C)	N(N[5a]C[5a]2)(CCC)(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NCH){1|C<2>}	H(NN[5a]C)	112.4250	0.000	1	112.4250	0.000	1	116.9034	13.487	10	118.4054	9.323	22	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(CC[6]H)(H)	N[5a](C[5a]N[5a]H)2(NCH)	H(NN[5a]C)	N(N[5a]C[5a]2)(CC[6]H)(H)	N[5a](C[5a]N[5a]H)2(NCH)	H(NN[5a]C)	114.6650	0.000	1	114.6650	0.000	1	116.9034	13.487	10	118.4054	9.323	22	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[5a]C)2(NCH)	H(NN[5a]C)	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[5a]C)2(NCH){2|C<3>}	H(NN[5a]C)	117.7835	4.178	2	118.7567	11.570	3	116.9034	13.487	10	118.4054	9.323	22	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[5a]C)2(NCH)	H(NN[5a]C)	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[5a]C)2(NCH){2|H<1>}	H(NN[5a]C)	120.7030	0.000	1	118.7567	11.570	3	116.9034	13.487	10	118.4054	9.323	22	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(NCH)	H(NN[5a]C)	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(NCH){2|C<4>}	H(NN[5a]C)	114.9890	0.000	1	114.9890	0.000	1	116.9034	13.487	10	118.4054	9.323	22	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NCH)	H(NN[5a]C)	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NCH){2|C<3>}	H(NN[5a]C)	121.9400	0.000	1	121.9400	0.000	1	116.9034	13.487	10	118.4054	9.323	22	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[6a]N[5a])2(NCH)	H(NN[5a]C)	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[6a]N[5a])2(NCH){2|C<3>,2|N<2>}	H(NN[5a]C)	117.5360	4.755	2	117.5360	22.606	2	116.9034	13.487	10	118.4054	9.323	22	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(CNN)(H)	N[5a](C[5a]N[5a]H)2(NCH)	H(NN[5a]C)	N(N[5a]C[5a]2)(CNN)(H)	N[5a](C[5a]N[5a]H)2(NCH)	H(NN[5a]C)	113.6730	0.000	1	113.6730	0.000	1	116.9034	13.487	10	118.4054	9.323	22	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP2_SP-NON_SP2	N	N[5a]	H	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(CC[5]HH)(H)	N[5a](C[5a]N[5a]H)2(NCH)	H(NN[5a]C)	N(N[5a]C[5a]2)(CC[5]HH)(H)	N[5a](C[5a]N[5a]H)2(NCH)	H(NN[5a]C)	124.6900	0.000	1	124.6900	0.000	1	124.6900	0.000	1	124.6900	0.000	1	117.1408	18.103	42	117.1408	18.103	42
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	2:2:3:	3:	N[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(N[5a]N[5a]2)(H)2	N[5a](N[5a]C[5a])(N[5a]N[5a])(NHH)	H(NN[5a]H)	N(N[5a]N[5a]2)(H)2	N[5a](N[5a]C[5a])(N[5a]N[5a])(NHH){1|C<3>}	H(NN[5a]H)	103.7715	0.598	2	107.0657	5.392	14	107.4544	19.534	18	107.4544	19.534	18	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	2:2:3:	3:	N[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(N[5a]N[5a]2)(H)2	N[5a](N[5a]C[5a])(N[5a]N[5a])(NHH)	H(NN[5a]H)	N(N[5a]N[5a]2)(H)2	N[5a](N[5a]C[5a])(N[5a]N[5a])(NHH){1|H<1>}	H(NN[5a]H)	106.9938	1.362	10	107.0657	5.392	14	107.4544	19.534	18	107.4544	19.534	18	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	2:2:3:	3:	N[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(N[5a]N[5a]2)(H)2	N[5a](N[5a]C[5a])(N[5a]N[5a])(NHH)	H(NN[5a]H)	N(N[5a]N[5a]2)(H)2	N[5a](N[5a]C[5a])(N[5a]N[5a])(NHH){1|N<3>}	H(NN[5a]H)	110.7195	2.146	2	107.0657	5.392	14	107.4544	19.534	18	107.4544	19.534	18	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	2:2:3:	3:	N[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(N[5a]N[5a]2)(H)2	N[5a](N[5a]C[5a])2(NHH)	H(NN[5a]H)	N(N[5a]N[5a]2)(H)2	N[5a](N[5a]C[5a])2(NHH){2|N<3>}	H(NN[5a]H)	108.8147	9.173	4	108.8147	84.151	4	107.4544	19.534	18	107.4544	19.534	18	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:2:3:	3:	N[5a]-3:H-1:H-1:	C[5a,5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a,5a]N[5a])(H)2	N[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a])(NHH)	H(NN[5a]H)	N(N[5a]C[5a,5a]N[5a])(H)2	N[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a])(NHH){1|N<2>,3|N<3>}	H(NN[5a]H)	106.5860	1.387	2	106.5860	1.925	2	106.5860	1.925	2	107.1622	7.705	59	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:2:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]2)(N[5a]C[5a])(NHH)	H(NN[5a]H)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]2)(N[5a]C[5a])(NHH){1|C<3>,3|N<3>}	H(NN[5a]H)	108.0505	0.649	4	108.0505	0.422	4	107.1824	7.933	57	107.1622	7.705	59	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:2:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(NHH)	H(NN[5a]H)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(NHH){2|H<1>}	H(NN[5a]H)	109.0130	3.807	2	109.0130	14.494	2	107.1824	7.933	57	107.1622	7.705	59	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:2:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH)	H(NN[5a]H)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH){1|H<1>}	H(NN[5a]H)	109.3440	0.201	2	109.3440	0.040	2	107.1824	7.933	57	107.1622	7.705	59	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:2:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(NHH)	H(NN[5a]H)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(NHH){2|N<3>}	H(NN[5a]H)	104.9918	3.387	6	104.9918	11.469	6	107.1824	7.933	57	107.1622	7.705	59	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:2:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH)	H(NN[5a]H)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH){1|N<3>}	H(NN[5a]H)	107.5037	1.578	4	107.5037	2.489	4	107.1824	7.933	57	107.1622	7.705	59	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:2:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NHH)	H(NN[5a]H)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NHH){1|N<2>,1|N<3>}	H(NN[5a]H)	107.8055	1.953	8	107.4780	3.442	10	107.1824	7.933	57	107.1622	7.705	59	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:2:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NHH)	H(NN[5a]H)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NHH){2|N<2>}	H(NN[5a]H)	106.1680	0.040	2	107.4780	3.442	10	107.1824	7.933	57	107.1622	7.705	59	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:2:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(NHH)	H(NN[5a]H)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(NHH)	H(NN[5a]H)	107.5245	3.969	2	107.5245	15.753	2	107.1824	7.933	57	107.1622	7.705	59	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:2:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(NHH)	H(NN[5a]H)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(NHH)	H(NN[5a]H)	107.1782	2.134	6	107.1782	4.553	6	107.1824	7.933	57	107.1622	7.705	59	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:2:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(NHH)	H(NN[5a]H)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(NHH){1|N<3>}	H(NN[5a]H)	106.7305	4.064	15	106.7305	16.519	15	107.1824	7.933	57	107.1622	7.705	59	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:2:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH)	H(NN[5a]H)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH)	H(NN[5a]H)	107.0520	0.821	4	107.0520	0.674	4	107.1824	7.933	57	107.1622	7.705	59	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:2:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(NHH)	H(NN[5a]H)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(NHH){1|H<1>}	H(NN[5a]H)	109.2265	0.037	2	109.2265	0.001	2	107.1824	7.933	57	107.1622	7.705	59	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5,5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5,5a]C[5a])(H)2	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]N)(NHH)	H(NN[5a]H)	N(N[5a]C[5,5a]C[5a])(H)2	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]N)(NHH){1|C<3>,1|N<3>}	H(NN[5a]H)	108.3178	1.778	4	108.3178	3.161	4	108.3178	3.161	4	107.8376	16.047	138	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a,5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a,5a]C[5a])(H)2	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]N)(NHH)	H(NN[5a]H)	N(N[5a]C[5a,5a]C[5a])(H)2	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]N)(NHH){1|C<3>,1|N<2>}	H(NN[5a]H)	108.7280	1.153	2	108.7280	1.328	2	108.7280	1.328	2	107.8376	16.047	138	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a,6a]C[5a])(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NHH)	H(NN[5a]H)	N(N[5a]C[5a,6a]C[5a])(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NHH){1|H<1>,1|N<3>,3|C<3>}	H(NN[5a]H)	109.1335	0.187	2	109.1335	0.035	2	109.1335	0.035	2	107.8376	16.047	138	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NHH)	H(NN[5a]H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NHH){1|N<3>}	H(NN[5a]H)	104.0730	2.052	2	104.0730	4.211	2	107.7891	16.911	130	107.8376	16.047	138	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH)	H(NN[5a]H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH){1|N<2>,1|N<3>}	H(NN[5a]H)	106.9277	0.940	6	106.9277	0.883	6	107.7891	16.911	130	107.8376	16.047	138	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHH)	H(NN[5a]H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHH){2|C<3>}	H(NN[5a]H)	105.8270	1.748	4	105.8270	3.057	4	107.7891	16.911	130	107.8376	16.047	138	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NHH)	H(NN[5a]H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NHH){4|C<3>}	H(NN[5a]H)	103.7064	6.931	4	103.7064	48.036	4	107.7891	16.911	130	107.8376	16.047	138	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NHH)	H(NN[5a]H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NHH){1|H<1>,2|C<3>}	H(NN[5a]H)	107.6455	2.371	2	107.6455	5.621	2	107.7891	16.911	130	107.8376	16.047	138	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NHH)	H(NN[5a]H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NHH){2|C<3>}	H(NN[5a]H)	106.1202	1.625	4	106.1202	2.641	4	107.7891	16.911	130	107.8376	16.047	138	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])2(NHH)	H(NN[5a]H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])2(NHH){2|C<3>,2|N<2>}	H(NN[5a]H)	105.3340	2.459	8	107.9993	14.142	34	107.7891	16.911	130	107.8376	16.047	138	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])2(NHH)	H(NN[5a]H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])2(NHH){4|C<3>}	H(NN[5a]H)	108.8194	3.742	26	107.9993	14.142	34	107.7891	16.911	130	107.8376	16.047	138	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(NHH)	H(NN[5a]H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(NHH){1|C<3>,1|N<2>}	H(NN[5a]H)	106.1005	0.435	2	106.1005	0.189	2	107.7891	16.911	130	107.8376	16.047	138	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NHH)	H(NN[5a]H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NHH)	H(NN[5a]H)	108.4500	1.244	6	108.4500	1.549	6	107.7891	16.911	130	107.8376	16.047	138	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH)	H(NN[5a]H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH){1|C<3>}	H(NN[5a]H)	107.1844	1.613	8	107.2664	2.977	10	107.7891	16.911	130	107.8376	16.047	138	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH)	H(NN[5a]H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH){1|H<1>}	H(NN[5a]H)	107.5945	2.881	2	107.2664	2.977	10	107.7891	16.911	130	107.8376	16.047	138	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(NHH)	H(NN[5a]H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(NHH)	H(NN[5a]H)	113.6145	7.652	4	113.6145	58.559	4	107.7891	16.911	130	107.8376	16.047	138	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)2(NHH)	H(NN[5a]H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)2(NHH)	H(NN[5a]H)	109.3315	6.462	20	109.3315	41.761	20	107.7891	16.911	130	107.8376	16.047	138	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C[5])(C[5a]N[5a]N)(NHH)	H(NN[5a]H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C[5])(C[5a]N[5a]N)(NHH){1|N<2>,1|N<3>}	H(NN[5a]H)	107.0138	1.306	6	107.0138	1.707	6	107.7891	16.911	130	107.8376	16.047	138	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C[6])2(NHH)	H(NN[5a]H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C[6])2(NHH){4|C<3>}	H(NN[5a]H)	108.9230	3.118	4	108.9230	9.722	4	107.7891	16.911	130	107.8376	16.047	138	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NHH)	H(NN[5a]H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NHH)	H(NN[5a]H)	107.2955	0.783	8	107.2955	0.613	8	107.7891	16.911	130	107.8376	16.047	138	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(NHH)	H(NN[5a]H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(NHH){1|C<4>}	H(NN[5a]H)	107.0470	1.189	2	107.0470	1.415	2	107.7891	16.911	130	107.8376	16.047	138	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]H)2(NHH)	H(NN[5a]H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]H)2(NHH)	H(NN[5a]H)	107.1756	3.749	12	107.1756	14.052	12	107.7891	16.911	130	107.8376	16.047	138	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	H(NC[6a]N[5a])	N(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|C<3>}	H(NC[6a]N[5a])	112.8678	2.417	12	112.8052	4.942	15	112.5287	5.836	16	112.5287	5.836	16	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	H(NC[6a]N[5a])	N(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|C<4>}	H(NC[6a]N[5a])	112.5550	1.536	3	112.8052	4.942	15	112.5287	5.836	16	112.5287	5.836	16	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(NC[6a]H)	H(NC[6a]N[5a])	N(N[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(NC[6a]H){1|N<3>}	H(NC[6a]N[5a])	108.3810	0.000	1	108.3810	0.000	1	112.5287	5.836	16	112.5287	5.836	16	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:3:3:	3:	C[6a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[6a]N[6a]2)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NC[6a]H)	H(NC[6a]N[5a])	N(C[6a]N[6a]2)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NC[6a]H){1|C<3>,1|N<2>}	H(NC[6a]N[5a])	112.7110	0.000	1	112.7110	0.000	1	112.7110	0.000	1	113.3293	5.442	3	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5,5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH)	H(NN[5a]C)	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH){6|C<3>}	H(NN[5a]C)	111.3680	0.000	1	111.3680	0.000	1	111.3680	0.000	1	113.3293	5.442	3	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(NCH)	H(NN[5a]C)	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(NCH){2|C<4>}	H(NN[5a]C)	115.9090	0.000	1	115.9090	0.000	1	115.9090	0.000	1	113.3293	5.442	3	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(CCHH)(H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(NCH)	H(NN[5a]C)	N(N[5a]C[5a]N[5a])(CCHH)(H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(NCH){2|N<3>}	H(NN[5a]C)	109.6368	1.315	4	109.6368	1.730	4	109.8430	1.510	5	111.1247	20.204	7	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(CCHH)(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(NCH)	H(NN[5a]C)	N(N[5a]C[5a]N[5a])(CCHH)(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(NCH)	H(NN[5a]C)	110.6680	0.000	1	110.6680	0.000	1	109.8430	1.510	5	111.1247	20.204	7	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:4:1:	3:2:3:	3:	N[5a]-3:C[5]-4:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(N[5a]C[5a]N[5a])(C[5]C[5]2C)(H)	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(NC[5]H)	H(NN[5a]C[5])	N(N[5a]C[5a]N[5a])(C[5]C[5]2C)(H)	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(NC[5]H){1|C<3>,1|C<4>}	H(NN[5a]C[5])	107.7550	0.000	1	107.7550	0.000	1	107.7550	0.000	1	111.1247	20.204	7	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:4:1:	3:2:3:	3:	N[5a]-3:S-4:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(N[5a]C[5a]S[5a])(SC[6a]OO)(H)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(NHS)	H(NN[5a]S)	N(N[5a]C[5a]S[5a])(SC[6a]OO)(H)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(NHS){2|C<3>}	H(NN[5a]S)	120.9030	0.000	1	120.9030	0.000	1	120.9030	0.000	1	111.1247	20.204	7	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:H-1:	B[5a]-3:B[5a]-3:N-3:	N-3:	N(N[5a]B[5a]2)(CH3)(H)	N[5a](B[5a]C[6a]N[5a])2(NCH)	H(NN[5a]C)	N(N[5a]B[5a]2)(CH3)(H)	N[5a](B[5a]C[6a]N[5a])2(NCH){1|C<4>,1|H<1>,4|C<3>}	H(NN[5a]C)	100.9070	0.000	1	112.7015	278.220	2	112.7015	278.220	2	109.8426	51.515	21	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:H-1:	B[5a]-3:B[5a]-3:N-3:	N-3:	N(N[5a]B[5a]2)(CH3)(H)	N[5a](B[5a]C[6a]N[5a])2(NCH)	H(NN[5a]C)	N(N[5a]B[5a]2)(CH3)(H)	N[5a](B[5a]C[6a]N[5a])2(NCH){2|Rh<6>,1|C<4>,4|C<3>}	H(NN[5a]C)	124.4960	0.000	1	112.7015	278.220	2	112.7015	278.220	2	109.8426	51.515	21	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(CCHH)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(NCH)	H(NN[5a]C)	N(N[5a]C[5a]2)(CCHH)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(NCH){1|N<3>}	H(NN[5a]C)	123.2400	0.000	1	123.2400	0.000	1	109.7135	42.583	18	109.8426	51.515	21	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(CCHH)(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NCH)	H(NN[5a]C)	N(N[5a]C[5a]2)(CCHH)(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NCH){1|N<3>}	H(NN[5a]C)	108.2260	0.000	1	108.2260	0.000	1	109.7135	42.583	18	109.8426	51.515	21	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(CCHH)(H)	N[5a](C[5a]N[5a]H)2(NCH)	H(NN[5a]C)	N(N[5a]C[5a]2)(CCHH)(H)	N[5a](C[5a]N[5a]H)2(NCH)	H(NN[5a]C)	104.6730	0.000	1	104.6730	0.000	1	109.7135	42.583	18	109.8426	51.515	21	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(CC[6a]CH)(H)	N[5a](C[5a]N[5a]H)2(NCH)	H(NN[5a]C)	N(N[5a]C[5a]2)(CC[6a]CH)(H)	N[5a](C[5a]N[5a]H)2(NCH)	H(NN[5a]C)	106.0920	0.000	1	106.0920	0.000	1	109.7135	42.583	18	109.8426	51.515	21	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(CC[6a]HH)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NCH)	H(NN[5a]C)	N(N[5a]C[5a]2)(CC[6a]HH)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NCH){1|H<1>,2|C<3>}	H(NN[5a]C)	106.1370	0.000	1	106.1370	0.000	1	109.7135	42.583	18	109.8426	51.515	21	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(CC[6a]HH)(H)	N[5a](C[5a]C[6a]N[5a])2(NCH)	H(NN[5a]C)	N(N[5a]C[5a]2)(CC[6a]HH)(H)	N[5a](C[5a]C[6a]N[5a])2(NCH){4|C<3>}	H(NN[5a]C)	113.7033	8.728	3	113.7033	76.173	3	109.7135	42.583	18	109.8426	51.515	21	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(CC[6a]HH)(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	H(NN[5a]C)	N(N[5a]C[5a]2)(CC[6a]HH)(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|H<1>}	H(NN[5a]C)	110.9370	8.737	4	110.9370	76.334	4	109.7135	42.583	18	109.8426	51.515	21	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a]2)(CC[6a]HO)(H)	N[5a](C[5a]N[5a]H)2(NCH)	H(NN[5a]C)	N(N[5a]C[5a]2)(CC[6a]HO)(H)	N[5a](C[5a]N[5a]H)2(NCH)	H(NN[5a]C)	106.9362	1.099	6	106.9362	1.208	6	109.7135	42.583	18	109.8426	51.515	21	108.2570	18.442	262	108.2570	18.442	262
956	813	951	0:SP3_SP-NON_SP2	N	N[5a]	H	3:4:1:	3:3:3:	3:	N[5a]-3:C[6]-4:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(N[5a]C[5a,6a]C[5a])(C[6]C[6,6a]C[6]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6]H)	H(NN[5a]C[6])	N(N[5a]C[5a,6a]C[5a])(C[6]C[6,6a]C[6]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6]H){2|C<3>,2|H<1>}	H(NN[5a]C[6])	106.4480	0.000	1	106.4480	0.000	1	106.4480	0.000	1	109.8426	51.515	21	108.2570	18.442	262	108.2570	18.442	262
956	813	952	0:SP2_SP3_SP3	N	N[5a]	S	3:4:4:	3:2:3:	3:3:1:1:	N[5a]-3:S-4:S-4:	C[5a]-3:S[5a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(N[5a]C[5a]S[5a])(SC[6a]OO)2	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(NSS)	S(C[6a]C[6a]2)(NN[5a]S)(O)2	N(N[5a]C[5a]S[5a])(SC[6a]OO)2	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(NSS){2|C<3>}	S(C[6a]C[6a]2)(NN[5a]S)(O)2	116.6680	1.031	2	116.6680	1.063	2	116.6680	1.063	2	116.6680	1.063	2	116.6680	1.063	2	116.6680	1.063	2
956	813	952	0:SP3_SP2_SP3	N	N[5a]	S	3:4:1:	3:2:3:	3:3:1:1:	N[5a]-3:S-4:H-1:	C[5a]-3:S[5a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(N[5a]C[5a]S[5a])(SC[6a]OO)(H)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(NHS)	S(C[6a]C[6a]2)(NN[5a]H)(O)2	N(N[5a]C[5a]S[5a])(SC[6a]OO)(H)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(NHS){2|C<3>}	S(C[6a]C[6a]2)(NN[5a]H)(O)2	119.1410	0.000	1	119.1410	0.000	1	119.1410	0.000	1	119.1410	0.000	1	119.1410	0.000	1	119.1410	0.000	1
956	818	818	0:SP2_SP2_SP2	N	C[5]	C[5]	3:3:3:	3:3:2:	3:3:2:	C[5]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:N-3:N[5]-2:	C[5,6a]-3:N-3:N[5]-2:	N(C[5]C[5,6a]N[5])2(C[6a]C[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(NC[6a]C[5])(N[5]S[5])	C[5](C[5,6a]C[5,6a]C[6a])(NC[6a]C[5])(N[5]S[5])	N(C[5]C[5,6a]N[5])2(C[6a]C[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(NC[6a]C[5])(N[5]S[5]){1|H<1>,2|C<3>,2|O<1>}	C[5](C[5,6a]C[5,6a]C[6a])(NC[6a]C[5])(N[5]S[5]){1|H<1>,2|C<3>,2|O<1>}	118.6050	0.000	1	118.6050	0.000	1	118.6050	0.000	1	118.6050	0.000	1	119.3420	0.822	4	119.3420	0.822	4
956	818	818	0:SP2_SP2_SP2	N	C[5]	C[5]	3:3:4:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:C-4:	C[5,6a]-3:N[5]-2:N-3:	C[5,6a]-3:N[5]-2:N-3:	N(C[5]C[5,6a]N[5])2(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(NC[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(NC[5]C)	N(C[5]C[5,6a]N[5])2(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(NC[5]C){1|H<1>,2|C<3>,2|O<1>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(NC[5]C){1|H<1>,2|C<3>,2|O<1>}	119.3030	0.000	1	119.3030	0.000	1	119.3030	0.000	1	119.5877	0.871	3	119.3420	0.822	4	119.3420	0.822	4
956	818	818	0:SP2_SP2_SP2	N	C[5]	C[5]	3:3:4:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:C-4:	N[5]-3:O[5]-2:N-3:	N[5]-3:O[5]-2:N-3:	N(C[5]N[5]O[5])2(CC[5a]HH)	C[5](N[5]C[5]Cu)(O[5]C[5])(NC[5]C)	C[5](N[5]C[5]Cu)(O[5]C[5])(NC[5]C)	N(C[5]N[5]O[5])2(CC[5a]HH)	C[5](N[5]C[5]Cu)(O[5]C[5])(NC[5]C){1|C<4>,3|H<1>}	C[5](N[5]C[5]Cu)(O[5]C[5])(NC[5]C){1|C<4>,3|H<1>}	120.6300	0.000	1	120.6300	0.000	1	119.7300	1.620	2	119.5877	0.871	3	119.3420	0.822	4	119.3420	0.822	4
956	818	818	0:SP2_SP2_SP2	N	C[5]	C[5]	3:3:4:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:C-4:	N[5]-3:O[5]-2:N-3:	N[5]-3:O[5]-2:N-3:	N(C[5]N[5]O[5])2(CH3)	C[5](N[5]C[5]Pd)(O[5]C[5])(NC[5]C)	C[5](N[5]C[5]Pd)(O[5]C[5])(NC[5]C)	N(C[5]N[5]O[5])2(CH3)	C[5](N[5]C[5]Pd)(O[5]C[5])(NC[5]C){1|C<4>,3|H<1>}	C[5](N[5]C[5]Pd)(O[5]C[5])(NC[5]C){1|C<4>,3|H<1>}	118.8300	0.000	1	118.8300	0.000	1	119.7300	1.620	2	119.5877	0.871	3	119.3420	0.822	4	119.3420	0.822	4
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	2:2:3:	3:	C[5]-3:O-1:O-1:	C[5]-2:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]C[5])(N[5]N[5])(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]C[5])(N[5]N[5])(NOO){1|C<3>,1|H<1>}	O(NC[5]O)	118.0695	1.887	2	118.0695	3.562	2	118.0695	3.562	2	117.7709	0.354	68	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	2:2:3:	3:	C[5]-3:O-1:O-1:	N[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(O)2	C[5](N[5]C[5])(N[5]N[5])(NOO)	O(NC[5]O)	N(C[5]N[5]2)(O)2	C[5](N[5]C[5])(N[5]N[5])(NOO){1|H<1>,1|O<1>}	O(NC[5]O)	117.8953	1.018	10	117.8408	0.349	45	117.7619	0.308	66	117.7709	0.354	68	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	2:2:3:	3:	C[5]-3:O-1:O-1:	N[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(O)2	C[5](N[5]C[5])(N[5]N[5])(NOO)	O(NC[5]O)	N(C[5]N[5]2)(O)2	C[5](N[5]C[5])(N[5]N[5])(NOO){1|N<3>}	O(NC[5]O)	117.8253	0.420	35	117.8408	0.349	45	117.7619	0.308	66	117.7709	0.354	68	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	2:2:3:	3:	C[5]-3:O-1:O-1:	N[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(O)2	C[5](N[5]N[5])2(NOO)	O(NC[5]O)	N(C[5]N[5]2)(O)2	C[5](N[5]N[5])2(NOO)	O(NC[5]O)	117.5927	0.432	21	117.5927	0.187	21	117.7619	0.308	66	117.7709	0.354	68	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:O-1:O-1:	C[5,6a]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5,6a]N[5])(O)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5])(NOO)	O(NC[5]O)	N(C[5]C[5,6a]N[5])(O)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5])(NOO){1|H<1>,2|C<3>}	O(NC[5]O)	118.3698	0.712	6	118.3698	0.507	6	118.3698	0.507	6	118.0050	1.057	123	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]C[5]2)(N[5]N[5])(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]C[5]2)(N[5]N[5])(NOO){1|N<3>,2|C<3>}	O(NC[5]O)	118.1825	0.194	2	118.1825	0.038	2	117.9811	1.087	115	118.0050	1.057	123	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]C[5]N)(N[5]N[5])(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]C[5]N)(N[5]N[5])(NOO){1|C<3>}	O(NC[5]O)	118.3835	0.177	2	117.8496	1.597	46	117.9811	1.087	115	118.0050	1.057	123	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]C[5]N)(N[5]N[5])(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]C[5]N)(N[5]N[5])(NOO){1|C<4>,1|O<1>}	O(NC[5]O)	117.7420	2.414	2	117.8496	1.597	46	117.9811	1.087	115	118.0050	1.057	123	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]C[5]N)(N[5]N[5])(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]C[5]N)(N[5]N[5])(NOO){1|H<1>,1|O<1>}	O(NC[5]O)	117.3490	1.942	2	117.8496	1.597	46	117.9811	1.087	115	118.0050	1.057	123	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]C[5]N)(N[5]N[5])(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]C[5]N)(N[5]N[5])(NOO){1|N<3>}	O(NC[5]O)	117.8533	1.252	40	117.8496	1.597	46	117.9811	1.087	115	118.0050	1.057	123	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]C[5]N[5])(N[5]N[5])(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]C[5]N[5])(N[5]N[5])(NOO){1|N<2>,1|N<3>}	O(NC[5]O)	118.4815	0.431	2	118.4815	0.185	2	117.9811	1.087	115	118.0050	1.057	123	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]C[5a]C[5])(N[5]N[5])(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]C[5a]C[5])(N[5]N[5])(NOO){1|N<3>,2|C<3>}	O(NC[5]O)	117.5650	0.948	4	117.5650	0.899	4	117.9811	1.087	115	118.0050	1.057	123	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]C[5a]N[5])(N[5]N[5])(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]C[5a]N[5])(N[5]N[5])(NOO){2|N<2>}	O(NC[5]O)	117.7165	0.269	2	117.7165	0.073	2	117.9811	1.087	115	118.0050	1.057	123	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]C[5a]N[5])(N[5]O[5])(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]C[5a]N[5])(N[5]O[5])(NOO){1|O<1>,2|N<2>}	O(NC[5]O)	116.8390	1.142	4	116.8390	1.305	4	117.9811	1.087	115	118.0050	1.057	123	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]H)(N[5]C[5])(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]H)(N[5]C[5])(NOO){1|C<4>}	O(NC[5]O)	119.0173	0.851	4	119.0730	0.497	6	117.9811	1.087	115	118.0050	1.057	123	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]H)(N[5]C[5])(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]H)(N[5]C[5])(NOO){1|H<1>}	O(NC[5]O)	119.1845	0.527	2	119.0730	0.497	6	117.9811	1.087	115	118.0050	1.057	123	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]H)(N[5]N[5])(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]H)(N[5]N[5])(NOO)	O(NC[5]O)	118.6250	1.476	2	118.6250	2.180	2	117.9811	1.087	115	118.0050	1.057	123	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]N)(N[5]C[5])(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]N)(N[5]C[5])(NOO){1|C<3>}	O(NC[5]O)	118.4470	0.965	4	118.4002	0.539	8	117.9811	1.087	115	118.0050	1.057	123	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]N)(N[5]C[5])(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]N)(N[5]C[5])(NOO){1|H<1>}	O(NC[5]O)	118.3535	0.567	4	118.4002	0.539	8	117.9811	1.087	115	118.0050	1.057	123	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]N)(N[5]N[5])(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]N)(N[5]N[5])(NOO)	O(NC[5]O)	118.0838	0.778	19	118.0838	0.605	19	117.9811	1.087	115	118.0050	1.057	123	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5a]C[5])(N[5]N[5])(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5a]C[5])(N[5]N[5])(NOO){1|C<3>,1|N<2>,1|N<3>}	O(NC[5]O)	117.8940	0.675	20	117.8940	0.455	20	117.9811	1.087	115	118.0050	1.057	123	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:O-1:O-1:	N[5]-3:C[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](N[5]C[5]C)(C[5]N[5])(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](N[5]C[5]C)(C[5]N[5])(NOO){1|Cu<5>,1|C<4>}	O(NC[5]O)	118.2890	1.223	2	118.2890	1.496	2	118.2890	1.496	2	118.0050	1.057	123	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(O)2	C[5](C[5]C[5]H)(C[5]N[5]C)(NOO)	O(NC[5]O)	N(C[5]C[5]2)(O)2	C[5](C[5]C[5]H)(C[5]N[5]C)(NOO){1|C<3>}	O(NC[5]O)	118.0875	0.952	2	118.0875	0.907	2	117.9853	1.236	40	117.9202	1.483	78	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(O)2	C[5](C[5]C[5]N[5])(C[5]N[5]N)(NOO)	O(NC[5]O)	N(C[5]C[5]2)(O)2	C[5](C[5]C[5]N[5])(C[5]N[5]N)(NOO){1|C<3>,1|N<2>}	O(NC[5]O)	118.2910	0.444	2	118.2910	0.197	2	117.9853	1.236	40	117.9202	1.483	78	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(O)2	C[5](C[5]C[5]N[6])(C[5]N[5]H)(NOO)	O(NC[5]O)	N(C[5]C[5]2)(O)2	C[5](C[5]C[5]N[6])(C[5]N[5]H)(NOO){1|C<3>,2|C<4>}	O(NC[5]O)	118.9910	0.931	2	118.9910	0.866	2	117.9853	1.236	40	117.9202	1.483	78	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(O)2	C[5](C[5]C[5]O[5])(C[5]N[5]C)(NOO)	O(NC[5]O)	N(C[5]C[5]2)(O)2	C[5](C[5]C[5]O[5])(C[5]N[5]C)(NOO){1|C<3>,1|C<4>,2|H<1>}	O(NC[5]O)	118.6895	0.221	2	118.3227	0.526	4	117.9853	1.236	40	117.9202	1.483	78	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(O)2	C[5](C[5]C[5]O[5])(C[5]N[5]C)(NOO)	O(NC[5]O)	N(C[5]C[5]2)(O)2	C[5](C[5]C[5]O[5])(C[5]N[5]C)(NOO){1|H<1>,2|C<4>}	O(NC[5]O)	117.9560	0.996	2	118.3227	0.526	4	117.9853	1.236	40	117.9202	1.483	78	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(O)2	C[5](C[5]N[5]C)(C[5]N[5]H)(NOO)	O(NC[5]O)	N(C[5]C[5]2)(O)2	C[5](C[5]N[5]C)(C[5]N[5]H)(NOO){2|Co<6>}	O(NC[5]O)	118.3975	1.685	2	118.3450	1.673	4	117.9853	1.236	40	117.9202	1.483	78	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(O)2	C[5](C[5]N[5]C)(C[5]N[5]H)(NOO)	O(NC[5]O)	N(C[5]C[5]2)(O)2	C[5](C[5]N[5]C)(C[5]N[5]H)(NOO){2|Cu<5>}	O(NC[5]O)	118.2925	1.473	2	118.3450	1.673	4	117.9853	1.236	40	117.9202	1.483	78	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(O)2	C[5](C[5]N[5]C)2(NOO)	O(NC[5]O)	N(C[5]C[5]2)(O)2	C[5](C[5]N[5]C)2(NOO){2|C<4>}	O(NC[5]O)	118.2150	0.200	4	118.2150	0.040	4	117.9853	1.236	40	117.9202	1.483	78	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(O)2	C[5](C[5]N[5]H)2(NOO)	O(NC[5]O)	N(C[5]C[5]2)(O)2	C[5](C[5]N[5]H)2(NOO){1|Ru<6>,1|H<1>}	O(NC[5]O)	118.0340	0.438	2	117.7859	2.338	14	117.9853	1.236	40	117.9202	1.483	78	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(O)2	C[5](C[5]N[5]H)2(NOO)	O(NC[5]O)	N(C[5]C[5]2)(O)2	C[5](C[5]N[5]H)2(NOO){2|Fe<6>}	O(NC[5]O)	117.7445	1.653	12	117.7859	2.338	14	117.9853	1.236	40	117.9202	1.483	78	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(O)2	C[5](C[5]N[5]N)2(NOO)	O(NC[5]O)	N(C[5]C[5]2)(O)2	C[5](C[5]N[5]N)2(NOO)	O(NC[5]O)	117.5174	0.697	8	117.5174	0.485	8	117.9853	1.236	40	117.9202	1.483	78	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]H)(N[5]C[5]C)(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]H)(N[5]C[5]C)(NOO){1|B<4>,1|C<4>}	O(NC[5]O)	117.6565	1.552	4	117.8458	1.782	26	117.8458	1.782	26	117.9202	1.483	78	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]H)(N[5]C[5]C)(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]H)(N[5]C[5]C)(NOO){1|C<4>,1|H<1>}	O(NC[5]O)	117.5792	1.493	6	117.8458	1.782	26	117.8458	1.782	26	117.9202	1.483	78	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]H)(N[5]C[5]C)(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]H)(N[5]C[5]C)(NOO){1|Cu<4>,1|C<4>}	O(NC[5]O)	118.1160	2.127	2	117.8458	1.782	26	117.8458	1.782	26	117.9202	1.483	78	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]H)(N[5]C[5]C)(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]H)(N[5]C[5]C)(NOO){1|Cu<5>,1|C<4>}	O(NC[5]O)	117.6078	1.276	4	117.8458	1.782	26	117.8458	1.782	26	117.9202	1.483	78	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]H)(N[5]C[5]C)(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]H)(N[5]C[5]C)(NOO){1|Pd<4>,1|C<4>}	O(NC[5]O)	117.7755	1.492	4	117.8458	1.782	26	117.8458	1.782	26	117.9202	1.483	78	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]H)(N[5]C[5]C)(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]H)(N[5]C[5]C)(NOO){1|Pt<4>,1|C<4>}	O(NC[5]O)	118.3530	0.470	4	117.8458	1.782	26	117.8458	1.782	26	117.9202	1.483	78	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]H)(N[5]C[5]C)(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]H)(N[5]C[5]C)(NOO){1|Rh<6>,1|C<4>}	O(NC[5]O)	118.3570	2.629	2	117.8458	1.782	26	117.8458	1.782	26	117.9202	1.483	78	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	N[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(O)2	C[5](N[5]N[5]Cu)(C[5]C[5]H)(NOO)	O(NC[5]O)	N(C[5]C[5]N[5])(O)2	C[5](N[5]N[5]Cu)(C[5]C[5]H)(NOO){1|B<4>,1|H<1>}	O(NC[5]O)	117.8432	1.530	10	117.8432	2.341	10	117.8432	2.341	10	117.9202	1.483	78	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(O)2	C[5](N[5]C[5]C)(N[5]C[5]H)(NOO)	O(NC[5]O)	N(C[5]N[5]2)(O)2	C[5](N[5]C[5]C)(N[5]C[5]H)(NOO){2|H<1>}	O(NC[5]O)	117.9700	0.153	2	117.9700	0.023	2	117.9700	0.023	2	117.9202	1.483	78	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:4:3:	3:	C[5]-3:O-1:O-1:	C[5,5]-3:C[5]-4:N-3:	N-3:	N(C[5]C[5,5]C[5])(O)2	C[5](C[5,5]N[5,5]N[5])(C[5]C[5]HO)(NOO)	O(NC[5]O)	N(C[5]C[5,5]C[5])(O)2	C[5](C[5,5]N[5,5]N[5])(C[5]C[5]HO)(NOO){1|O<2>,4|C<4>}	O(NC[5]O)	119.4753	1.408	4	119.4753	1.981	4	119.4753	1.981	4	119.2939	1.710	8	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:4:3:	3:	C[5]-3:O-1:O-1:	C[5,6]-3:C[5]-4:N-3:	N-3:	N(C[5]C[5,6]C[5])(O)2	C[5](C[5,6]N[5,6]C[6])(C[5]C[6a]C[5]H)(NOO)	O(NC[5]O)	N(C[5]C[5,6]C[5])(O)2	C[5](C[5,6]N[5,6]C[6])(C[5]C[6a]C[5]H)(NOO){1|N<2>,2|H<1>,4|C<3>}	O(NC[5]O)	119.6275	1.081	2	119.6275	1.169	2	119.6275	1.169	2	119.2939	1.710	8	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	3:4:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:C[5]-4:N-3:	N-3:	N(C[5]C[5]2)(O)2	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(NOO)	O(NC[5]O)	N(C[5]C[5]2)(O)2	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(NOO){4|C<3>}	O(NC[5]O)	118.5975	1.880	2	118.5975	3.535	2	118.5975	3.535	2	119.2939	1.710	8	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	4:2:3:	3:	C[5]-3:O-1:O-1:	C[5]-4:O[5]-2:N-3:	N-3:	N(C[5]C[5]O[5])(O)2	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(NOO)	O(NC[5]O)	N(C[5]C[5]O[5])(O)2	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(NOO){1|H<1>,1|S<4>,3|C<3>}	O(NC[5]O)	117.4690	2.765	4	117.4690	7.648	4	117.4690	7.648	4	117.4690	7.648	4	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	4:3:3:	3:	C[5]-3:O-1:O-1:	C[5,5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5,5]C[5])(O)2	C[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]S)(NOO)	O(NC[5]O)	N(C[5]C[5,5]C[5])(O)2	C[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]S)(NOO){1|O<1>,1|O<2>,3|C<3>}	O(NC[5]O)	118.8388	0.995	4	118.8388	0.991	4	118.8388	0.991	4	119.0681	2.557	14	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	4:3:3:	3:	C[5]-3:O-1:O-1:	C[5,6]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5,6]C[5])(O)2	C[5](C[5,6]C[6]2O[5])(C[5]N[5]C)(NOO)	O(NC[5]O)	N(C[5]C[5,6]C[5])(O)2	C[5](C[5,6]C[6]2O[5])(C[5]N[5]C)(NOO){1|C<3>,1|C<4>,4|H<1>}	O(NC[5]O)	121.2525	1.757	2	121.2525	3.088	2	121.2525	3.088	2	119.0681	2.557	14	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	4:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(O)2	C[5](C[5]C[5]CH)(C[5]S[5]N)(NOO)	O(NC[5]O)	N(C[5]C[5]2)(O)2	C[5](C[5]C[5]CH)(C[5]S[5]N)(NOO){2|C<3>}	O(NC[5]O)	119.3095	1.713	4	119.3095	2.935	4	118.6368	2.276	8	119.0681	2.557	14	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	4:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(NOO)	O(NC[5]O)	N(C[5]C[5]2)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(NOO){1|C<2>,2|H<1>,5|C<3>}	O(NC[5]O)	117.9145	1.841	2	117.9145	3.388	2	118.6368	2.276	8	119.0681	2.557	14	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:1:1:	4:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(O)2	C[5](C[5]C[6a]S[5]C)(C[5]C[5]H)(NOO)	O(NC[5]O)	N(C[5]C[5]2)(O)2	C[5](C[5]C[6a]S[5]C)(C[5]C[5]H)(NOO){2|C<3>,2|H<1>}	O(NC[5]O)	118.0135	0.333	2	118.0135	0.111	2	118.6368	2.276	8	119.0681	2.557	14	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:2:1:	2:2:3:	3:	C[5]-3:N-2:O-1:	N[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(NC[5])(O)	C[5](N[5]N[5])2(NNO)	O(NC[5]N)	N(C[5]N[5]2)(NC[5])(O)	C[5](N[5]N[5])2(NNO)	O(NC[5]N)	117.7985	1.722	2	117.7985	2.965	2	117.5148	1.104	4	117.5148	1.104	4	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:2:1:	2:2:3:	3:	C[5]-3:N-2:O-1:	N[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(NC[5a])(O)	C[5](N[5]N[5])2(NNO)	O(NC[5]N)	N(C[5]N[5]2)(NC[5a])(O)	C[5](N[5]N[5])2(NNO)	O(NC[5]N)	117.2310	0.157	2	117.2310	0.025	2	117.5148	1.104	4	117.5148	1.104	4	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C[6]-3:O-1:	C[5,6a]-3:C[5,6a]-3:N-3:	N-3:	N(C[5]C[5,6a]2)(C[6]C[6]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(NC[6]O)	O(NC[5]C[6])	N(C[5]C[5,6a]2)(C[6]C[6]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(NC[6]O){2|H<1>,4|C<3>}	O(NC[5]C[6])	122.1630	0.000	1	122.1630	0.000	1	122.1630	0.000	1	122.4457	0.588	3	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(NC[6a]O)	O(NC[6a]C[5])	N(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(NC[6a]O){1|H<1>,2|C<3>}	O(NC[6a]C[5])	123.3140	0.000	1	123.3140	0.000	1	122.5870	1.057	2	122.4457	0.588	3	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]O)	O(NC[6a]C[5])	N(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(NC[6a]C[5])	121.8600	0.000	1	121.8600	0.000	1	122.5870	1.057	2	122.4457	0.588	3	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-4:C[5]-4:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5]H)(C[5]N[5]CC)(NC[6a]O)	O(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5]H)(C[5]N[5]CC)(NC[6a]O){3|C<3>}	O(NC[6a]C[5])	123.7960	0.000	1	123.7960	0.000	1	123.7960	0.000	1	123.7960	0.000	1	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:4:1:	3:2:3:	3:	C[5]-3:C-4:O-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(CC3)(O)	C[5](N[5]C[5]O)(N[5]C[5])(NCO)	O(NC[5]C)	N(C[5]N[5]2)(CC3)(O)	C[5](N[5]C[5]O)(N[5]C[5])(NCO){4|C<4>}	O(NC[5]C)	117.5810	0.000	1	117.5810	0.000	1	117.5810	0.000	1	117.5810	0.000	1	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5])(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCO)	O(NC[5]C)	N(C[5]C[5,6a]C[5])(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCO){2|C<3>,2|H<1>}	O(NC[5]C)	121.3600	0.000	1	121.3600	0.000	1	121.3600	0.000	1	118.5615	15.663	2	118.0650	1.584	306	118.0650	1.584	306
956	818	863	0:SP2_SP2_SP2	N	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(CC3)(O)	C[5](N[5]C[5]O)2(NCO)	O(NC[5]C)	N(C[5]N[5]2)(CC3)(O)	C[5](N[5]C[5]O)2(NCO){4|C<4>}	O(NC[5]C)	115.7630	0.000	1	115.7630	0.000	1	115.7630	0.000	1	118.5615	15.663	2	118.0650	1.584	306	118.0650	1.584	306
956	818	880	0:SP2_SP2_SP3	N	C[5,6]	Si	3:3:4:	4:3:3:	3:3:3:3:	C[5,6]-3:C[6a]-3:Si-4:	C[5,5,6]-4:C[5,6]-3:N-3:	N-3:C[6a]-3:C-3:N-3:	N(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(SiC[6a]CN)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]P)(NC[6a]Si)	Si(NC[5,6]C[6a])(C[6a]C[6a]2)(CCC)(NCC)	N(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(SiC[6a]CN)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]P)(NC[6a]Si){1|C<4>,5|H<1>}	Si(NC[5,6]C[6a])(C[6a]C[6a]2)(CCC)(NCC)	118.0400	0.000	1	118.0400	0.000	1	118.1335	0.017	2	118.1335	0.017	2	118.1335	0.017	2	117.0975	18.910	4
956	818	880	0:SP2_SP2_SP3	N	C[5,6]	Si	3:3:4:	4:3:3:	3:3:3:3:	C[5,6]-3:C[6a]-3:Si-4:	C[5,5,6]-4:C[5,6]-3:N-3:	N-3:C[6a]-3:C-3:N-3:	N(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(SiC[6a]CN)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]P)(NC[6a]Si)	Si(NC[5,6]C[6a])(C[6a]C[6a]2)(CCH)(NCC)	N(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(SiC[6a]CN)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]P)(NC[6a]Si){1|C<4>,5|H<1>}	Si(NC[5,6]C[6a])(C[6a]C[6a]2)(CCH)(NCC)	118.2270	0.000	1	118.2270	0.000	1	118.1335	0.017	2	118.1335	0.017	2	118.1335	0.017	2	117.0975	18.910	4
956	818	880	0:SP2_SP2_SP3	N	C[5]	Si	3:3:4:	3:2:2:	3:4:4:4:	C[5]-3:C[6a]-3:Si-4:	N-3:N[5]-2:P[5]-2:	N-3:Si-4:Si-4:Si-4:	N(C[5]N[5]P[5])(C[6a]C[6a]2)(SiSi3)	C[5](NC[6a]Si)(N[5]P[5])(P[5]N[5])	Si(NC[6a]C[5])(SiC3)3	N(C[5]N[5]P[5])(C[6a]C[6a]2)(SiSi3)	C[5](NC[6a]Si)(N[5]P[5])(P[5]N[5]){1|Si<4>}	Si(NC[6a]C[5])(SiC3)3	121.1810	0.000	1	121.1810	0.000	1	121.1810	0.000	1	121.1810	0.000	1	116.0615	52.419	2	117.0975	18.910	4
956	818	880	0:SP2_SP2_SP3	N	C[5]	Si	3:4:4:	2:2:3:	3:4:4:4:	C[5]-3:Si-4:C-4:	N[5]-2:P[5]-2:N-3:	N-3:Si-4:Si-4:Si-4:	N(C[5]N[5]P[5])(SiSi3)(CC3)	C[5](N[5]P[5])(P[5]N[5])(NSiC)	Si(NC[5]C)(SiC3)3	N(C[5]N[5]P[5])(SiSi3)(CC3)	C[5](N[5]P[5])(P[5]N[5])(NSiC){1|Si<4>}	Si(NC[5]C)(SiC3)3	110.9420	0.000	1	110.9420	0.000	1	110.9420	0.000	1	110.9420	0.000	1	116.0615	52.419	2	117.0975	18.910	4
956	818	892	0:SP2_SP2_SP3	N	C[5]	N	3:4:1:	3:3:3:	3:1:1:1:	C[5]-3:N-4:H-1:	C[5]-3:N[5]-3:N-3:	N-3:H-1:H-1:H-1:	N(C[5]C[5]N[5])(NH3)(H)	C[5](C[5]C[5]H)(N[5]N[5]H)(NHN)	N(NC[5]H)(H)3	N(C[5]C[5]N[5])(NH3)(H)	C[5](C[5]C[5]H)(N[5]N[5]H)(NHN){1|H<1>,1|N<3>}	N(NC[5]H)(H)3	114.4235	0.480	2	114.4235	0.231	2	114.4235	0.231	2	114.4235	0.231	2	114.4235	0.231	2	114.4235	0.231	2
956	818	892	0:SP3_SP2_SP3	N	C[5]	N	3:4:1:	3:2:3:	3:1:1:1:	C[5]-3:N-4:H-1:	N[5]-3:N[5]-2:N-3:	N-3:H-1:H-1:H-1:	N(C[5]N[5]2)(NH3)(H)	C[5](N[5]C[5]N)(N[5]N[5])(NHN)	N(NC[5]H)(H)3	N(C[5]N[5]2)(NH3)(H)	C[5](N[5]C[5]N)(N[5]N[5])(NHN){2|H<1>}	N(NC[5]H)(H)3	113.4260	0.000	1	113.4260	0.000	1	113.4260	0.000	1	113.4260	0.000	1	115.5370	5.692	4	115.5370	5.692	4
956	818	892	0:SP3_SP2_SP3	N	C[5]	N	3:4:1:	3:3:3:	3:1:1:1:	C[5]-3:N-4:H-1:	C[5]-3:N[5]-3:N-3:	N-3:H-1:H-1:H-1:	N(C[5]C[5]N[5])(NH3)(H)	C[5](C[5]C[5]H)(N[5]N[5]H)(NHN)	N(NC[5]H)(H)3	N(C[5]C[5]N[5])(NH3)(H)	C[5](C[5]C[5]H)(N[5]N[5]H)(NHN){1|H<1>,1|N<3>}	N(NC[5]H)(H)3	116.2407	2.359	3	116.2407	5.567	3	116.2407	5.567	3	116.2407	5.567	3	115.5370	5.692	4	115.5370	5.692	4
956	818	893	0:SP2_SP2_SP3	N	C[5]	O	3:4:2:	4:2:3:	3:4:	C[5]-3:C-4:O-2:	C[5]-4:O[5]-2:N-3:	N-3:C-4:	N(C[5]C[5]O[5])(CH3)(OC)	C[5](C[5]O[5]CC)(O[5]B[5])(NCO)	O(NC[5]C)(CH3)	N(C[5]C[5]O[5])(CH3)(OC)	C[5](C[5]O[5]CC)(O[5]B[5])(NCO){2|F<1>}	O(NC[5]C)(CH3)	116.0280	0.208	2	116.0280	0.043	2	116.0280	0.043	2	116.0280	0.043	2	116.0280	0.043	2	116.0280	0.043	2
956	818	893	0:SP3_SP2_SP3	N	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:H-1:	N[5]-3:N[5]-3:N-3:	N-3:S-4:	N(C[5]N[5]2)(OS)(H)	C[5](N[5]C[5]H)2(NHO)	O(NC[5]H)(SO3)	N(C[5]N[5]2)(OS)(H)	C[5](N[5]C[5]H)2(NHO){4|H<1>}	O(NC[5]H)(SO3)	112.5430	0.000	2	112.5430	0.000	2	112.5430	0.000	2	112.5430	0.000	2	112.5430	0.000	2	112.5430	0.000	2
956	818	902	0:SP2_SP2_SP2	N	C[5]	C[3]	3:3:1:	3:3:3:	3:3:3:	C[3]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:N-3:	C[3]-3:C[3]-3:N-3:	N(C[3]C[3]2)(C[5]N[5]2)(H)	C[5](N[5]C[5]C)2(NC[3]H)	C[3](C[3]C[3]N)2(NC[5]H)	N(C[3]C[3]2)(C[5]N[5]2)(H)	C[5](N[5]C[5]C)2(NC[3]H){4|H<1>}	C[3](C[3]C[3]N)2(NC[5]H)	122.3140	0.000	1	122.3140	0.000	1	122.3140	0.000	1	122.3140	0.000	1	122.3140	0.000	1	122.3140	0.000	1
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	2:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-2:S[5]-2:N-3:	N-3:N-3:O-1:	N(C[5]N[5]S[5])(CNO)(H)	C[5](N[5]N[5])(S[5]C[5])(NCH)	C(NC[5]H)(NCH)(O)	N(C[5]N[5]S[5])(CNO)(H)	C[5](N[5]N[5])(S[5]C[5])(NCH){1|H<1>,1|S<1>}	C(NC[5]H)(NCH)(O)	123.8090	0.000	1	123.8090	0.000	1	123.8090	0.000	1	123.8090	0.000	1	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	2:2:3:	3:3:2:	C[5]-3:C-3:H-1:	N[5]-2:N[5]-2:N-3:	N-3:N-3:N-2:	N(C[5]N[5]2)(CNN)(H)	C[5](N[5]N[5])2(NCH)	C(NC[5]H)(NHH)(NN)	N(C[5]N[5]2)(CNN)(H)	C[5](N[5]N[5])2(NCH)	C(NC[5]H)(NHH)(NN)	125.0895	0.118	2	125.0895	0.014	2	125.0895	0.014	2	125.0895	0.014	2	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	2:2:3:	3:4:1:	C[5]-3:C-3:H-1:	N[5]-2:S[5]-2:N-3:	N-3:C-4:O-1:	N(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]N[5])(S[5]C[5])(NCH)	C(NC[5]H)(CH3)(O)	N(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]N[5])(S[5]C[5])(NCH){1|C<3>,2|C<4>}	C(NC[5]H)(CH3)(O)	124.2327	0.390	3	124.1490	0.133	10	124.1490	0.133	10	124.3828	0.680	18	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	2:2:3:	3:4:1:	C[5]-3:C-3:H-1:	N[5]-2:S[5]-2:N-3:	N-3:C-4:O-1:	N(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]N[5])(S[5]C[5])(NCH)	C(NC[5]H)(CH3)(O)	N(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]N[5])(S[5]C[5])(NCH){1|C<4>,2|C<3>}	C(NC[5]H)(CH3)(O)	124.1913	0.118	3	124.1490	0.133	10	124.1490	0.133	10	124.3828	0.680	18	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	2:2:3:	3:4:1:	C[5]-3:C-3:H-1:	N[5]-2:S[5]-2:N-3:	N-3:C-4:O-1:	N(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]N[5])(S[5]C[5])(NCH)	C(NC[5]H)(CH3)(O)	N(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]N[5])(S[5]C[5])(NCH){1|H<1>,2|C<3>}	C(NC[5]H)(CH3)(O)	124.3083	0.120	3	124.1490	0.133	10	124.1490	0.133	10	124.3828	0.680	18	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	2:2:3:	3:4:1:	C[5]-3:C-3:H-1:	N[5]-2:S[5]-2:N-3:	N-3:C-4:O-1:	N(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]N[5])(S[5]C[5])(NCH)	C(NC[5]H)(CH3)(O)	N(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]N[5])(S[5]C[5])(NCH){1|Ru<10>,1|S<5>}	C(NC[5]H)(CH3)(O)	123.2930	0.000	1	124.1490	0.133	10	124.1490	0.133	10	124.3828	0.680	18	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	2:2:3:	3:4:1:	C[5]-3:C-3:H-1:	S[5]-2:N[5]-2:N-3:	N-3:C-4:O-1:	N(C[5]N[5]S[5])(CCO)(H)	C[5](S[5]C[5,6])(N[5]N[5])(NCH)	C(NC[5]H)(CH3)(O)	N(C[5]N[5]S[5])(CCO)(H)	C[5](S[5]C[5,6])(N[5]N[5])(NCH){1|C<3>,2|C<4>}	C(NC[5]H)(CH3)(O)	124.5847	1.202	7	124.6750	1.304	8	124.6750	1.304	8	124.3828	0.680	18	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	2:2:3:	3:4:1:	C[5]-3:C-3:H-1:	S[5]-2:N[5]-2:N-3:	N-3:C-4:O-1:	N(C[5]N[5]S[5])(CCO)(H)	C[5](S[5]C[5,6])(N[5]N[5])(NCH)	C(NC[5]H)(CH3)(O)	N(C[5]N[5]S[5])(CCO)(H)	C[5](S[5]C[5,6])(N[5]N[5])(NCH){1|C<4>,2|C<3>}	C(NC[5]H)(CH3)(O)	125.3070	0.000	1	124.6750	1.304	8	124.6750	1.304	8	124.3828	0.680	18	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:2:3:	3:2:1:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-2:N-3:	N-3:O-2:O-1:	N(C[5]N[5]2)(COO)(H)	C[5](N[5]C[5,6]C)(N[5]C[5,6])(NCH)	C(NC[5]H)(OC)(O)	N(C[5]N[5]2)(COO)(H)	C[5](N[5]C[5,6]C)(N[5]C[5,6])(NCH){1|C<3>,1|C<4>,1|H<1>}	C(NC[5]H)(OC)(O)	120.7270	0.000	1	120.7270	0.000	1	120.7270	0.000	1	120.7270	0.000	1	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:O[5]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[5]O[5])(CC[6a]O)(H)	C[5](C[5]N[5]B)(O[5]N[5])(NCH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]O[5])(CC[6a]O)(H)	C[5](C[5]N[5]B)(O[5]N[5])(NCH){1|C<3>}	C(C[6a]C[6a]2)(NC[5]H)(O)	126.3900	2.121	2	126.3900	4.500	2	126.3900	4.500	2	126.0195	5.613	22	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:Se[5]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5]Se[5]C[5])(CC[6a]O)(H)	C[5](C[5]C[5,6]C)(Se[5]C[5,6])(NCH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]Se[5]C[5])(CC[6a]O)(H)	C[5](C[5]C[5,6]C)(Se[5]C[5,6])(NCH){2|C<4>}	C(C[6a]C[6a]2)(NC[5]H)(O)	124.4010	0.000	1	124.4010	0.000	1	124.4010	0.000	1	126.0195	5.613	22	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:N-3:	C[6]-3:N-3:O-1:	N(C[5]N[5]S[5])(CC[6]O)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NCH)	C(C[6]C[6]N[6])(NC[5]H)(O)	N(C[5]N[5]S[5])(CC[6]O)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NCH){1|C<4>,1|H<1>}	C(C[6]C[6]N[6])(NC[5]H)(O)	124.8830	0.000	1	124.8830	0.000	1	124.8830	0.000	1	126.0195	5.613	22	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:N-3:	N-3:N-3:O-1:	N(C[5]N[5]S[5])(CNO)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NCH)	C(NC[5]H)(NHH)(O)	N(C[5]N[5]S[5])(CNO)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NCH){2|H<1>}	C(NC[5]H)(NHH)(O)	121.1220	0.000	1	121.1220	0.000	1	120.7257	0.128	3	126.0195	5.613	22	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:N-3:	N-3:N-3:O-1:	N(C[5]N[5]S[5])(CNO)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NCH)	C(NC[6a]H)(NC[5]H)(O)	N(C[5]N[5]S[5])(CNO)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NCH){1|C<4>,1|H<1>}	C(NC[6a]H)(NC[5]H)(O)	120.5275	0.145	2	120.5275	0.021	2	120.7257	0.128	3	126.0195	5.613	22	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:N-3:	N-3:N-3:S-1:	N(C[5]N[5]S[5])(CNS)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NCH)	C(NC[6a]H)(NC[5]H)(S)	N(C[5]N[5]S[5])(CNS)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NCH){1|C<4>,1|H<1>}	C(NC[6a]H)(NC[5]H)(S)	127.2118	0.519	14	127.2125	0.251	15	127.2125	0.251	15	126.0195	5.613	22	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:N-3:	N-3:N-3:S-1:	N(C[5]N[5]S[5])(CNS)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NCH)	C(NC[6a]H)(NC[5]H)(S)	N(C[5]N[5]S[5])(CNS)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NCH){1|C<4>}	C(NC[6a]H)(NC[5]H)(S)	127.2220	0.000	1	127.2125	0.251	15	127.2125	0.251	15	126.0195	5.613	22	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:2:3:	3:3:2:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-2:N-3:	C[6a]-3:N-3:O-2:	N(C[5]N[5]2)(CC[6a]O)(H)	C[5](N[5]N[5]Cd)(N[5]N[5])(NCH)	C(C[6a]C[6a]2)(NC[5]H)(OCd)	N(C[5]N[5]2)(CC[6a]O)(H)	C[5](N[5]N[5]Cd)(N[5]N[5])(NCH){1|Cd<6>}	C(C[6a]C[6a]2)(NC[5]H)(OCd)	125.6060	0.000	1	125.6060	0.000	1	125.6060	0.000	1	126.1456	1.619	5	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:2:3:	3:3:2:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-2:N-3:	N-3:C-3:O-2:	N(C[5]N[5]2)(CCO)(H)	C[5](N[5]N[5]Cd)(N[5]N[5])(NCH)	C(NC[5]H)(CCH)(OCd)	N(C[5]N[5]2)(CCO)(H)	C[5](N[5]N[5]Cd)(N[5]N[5])(NCH){1|Cd<6>}	C(NC[5]H)(CCH)(OCd)	125.9567	1.558	3	125.9567	2.426	3	125.9567	2.426	3	126.1456	1.619	5	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:2:3:	3:3:2:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:N-3:	N-3:N-3:S-2:	N(C[5]N[5]S[5])(CNS)(H)	C[5](N[5]C[5,6a]Ru)(S[5]C[5,6a])(NCH)	C(NC[6a]H)(NC[5]H)(SRu)	N(C[5]N[5]S[5])(CNS)(H)	C[5](N[5]C[5,6a]Ru)(S[5]C[5,6a])(NCH){2|C<3>}	C(NC[6a]H)(NC[5]H)(SRu)	127.2520	0.000	1	127.2520	0.000	1	127.2520	0.000	1	126.1456	1.619	5	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:2:3:	3:3:3:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:N-3:	N-3:N-3:N-3:	N(C[5]N[5]S[5])(CNN)(H)	C[5](N[5]C[5,6a]Ru)(S[5]C[5,6a])(NCH)	C(NC[5]H)(NRuH)(NHH)	N(C[5]N[5]S[5])(CNN)(H)	C[5](N[5]C[5,6a]Ru)(S[5]C[5,6a])(NCH){2|C<3>}	C(NC[5]H)(NRuH)(NHH)	125.1840	0.000	1	125.1840	0.000	1	125.1840	0.000	1	125.1840	0.000	1	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:2:3:	3:4:1:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-2:N-3:	N-3:C-4:O-1:	N(C[5]C[5]N[5])(CCO)(H)	C[5](C[5]C[5]2)(N[5]N[5])(NCH)	C(NC[5]H)(CCHS)(O)	N(C[5]C[5]N[5])(CCO)(H)	C[5](C[5]C[5]2)(N[5]N[5])(NCH){1|C<4>,1|S<2>,2|C<3>}	C(NC[5]H)(CCHS)(O)	130.4330	0.000	1	130.4330	0.000	1	130.4330	0.000	1	125.8840	15.520	3	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:2:3:	3:4:1:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:N-3:	N-3:C-4:O-1:	N(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]N[5]Ru)(S[5]C[5])(NCH)	C(NC[5]H)(CH3)(O)	N(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]N[5]Ru)(S[5]C[5])(NCH){1|S<4>}	C(NC[5]H)(CH3)(O)	123.6095	0.016	2	123.6095	0.000	2	123.6095	0.000	2	125.8840	15.520	3	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:3:3:	3:1:1:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-3:N-3:	N-3:O-1:O-1:	N(C[5]N[5]2)(COO)(H)	C[5](N[5]C[5]C)2(NCH)	C(NC[5]H)(O)2	N(C[5]N[5]2)(COO)(H)	C[5](N[5]C[5]C)2(NCH){2|C<4>}	C(NC[5]H)(O)2	120.1780	0.000	1	120.1780	0.000	1	120.1780	0.000	1	120.1780	0.000	1	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:3:3:	3:2:1:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]N[5]2)(COO)(H)	C[5](N[5]C[5,6a]H)2(NCH)	C(NC[5]H)(OC)(O)	N(C[5]N[5]2)(COO)(H)	C[5](N[5]C[5,6a]H)2(NCH){2|C<3>}	C(NC[5]H)(OC)(O)	122.1012	0.772	5	122.1012	0.597	5	122.1012	0.597	5	122.1012	0.597	5	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:N[5]-3:N-3:	N-3:N-3:O-1:	N(C[5]C[5,6a]N[5])(CNO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(NCH)	C(NC[5]H)(NCH)(O)	N(C[5]C[5,6a]N[5])(CNO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(NCH){2|C<3>,3|H<1>}	C(NC[5]H)(NCH)(O)	124.0860	0.000	1	124.0860	0.000	1	124.0860	0.000	1	123.6808	4.794	14	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2)(CC[6a]O)(H)	C[5](C[5]C[5]H)(C[5]C[5]O)(NCH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]2)(CC[6a]O)(H)	C[5](C[5]C[5]H)(C[5]C[5]O)(NCH){1|O<1>,2|C<4>}	C(C[6a]C[6a]2)(NC[5]H)(O)	124.3312	1.620	4	124.3312	2.624	4	124.7240	2.739	5	123.6808	4.794	14	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2)(CC[6a]O)(H)	C[5](C[5]C[5]H)(C[5]N[5]O)(NCH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]2)(CC[6a]O)(H)	C[5](C[5]C[5]H)(C[5]N[5]O)(NCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(NC[5]H)(O)	126.2950	0.000	1	126.2950	0.000	1	124.7240	2.739	5	123.6808	4.794	14	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]N[5]H)(N[5]N[5]C)(NCH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]N[5]H)(N[5]N[5]C)(NCH){1|C<3>}	C(C[6a]C[6a]2)(NC[5]H)(O)	119.6980	0.000	1	119.6980	0.000	1	119.6980	0.000	1	123.6808	4.794	14	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-3:N-3:	N-3:N-3:O-1:	N(C[5]C[5]N[5])(CNO)(H)	C[5](C[5]C[5]H)(N[5]N[5]H)(NCH)	C(NC[6a]H)(NC[5]H)(O)	N(C[5]C[5]N[5])(CNO)(H)	C[5](C[5]C[5]H)(N[5]N[5]H)(NCH){1|C<4>,1|H<1>}	C(NC[6a]H)(NC[5]H)(O)	122.8916	0.730	5	122.8916	0.533	5	122.8916	0.533	5	123.6808	4.794	14	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:N-3:	N-3:N-3:O-1:	N(C[5]C[5]N[5])(CNO)(H)	C[5](N[5]C[6a]N[5])(C[5]C[5]H)(NCH)	C(NC[6a]H)(NC[5]H)(O)	N(C[5]C[5]N[5])(CNO)(H)	C[5](N[5]C[6a]N[5])(C[5]C[5]H)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(NC[6a]H)(NC[5]H)(O)	121.5190	0.000	1	121.5190	0.000	1	121.5190	0.000	1	123.6808	4.794	14	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-3:N-3:	N-3:N-3:S-1:	N(C[5]N[5]2)(CNS)(H)	C[5](N[5]C[5,6a]H)2(NCH)	C(NC[5]H)(NHH)(S)	N(C[5]N[5]2)(CNS)(H)	C[5](N[5]C[5,6a]H)2(NCH){2|C<3>}	C(NC[5]H)(NHH)(S)	128.1500	0.000	1	128.1500	0.000	1	128.1500	0.000	1	123.6808	4.794	14	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:3:3:	3:3:3:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-3:N-3:	N-3:N-3:N-3:	N(C[5]N[5]2)(CNN)(H)	C[5](N[5]C[5,6a]Co)(N[5]C[5,6a]H)(NCH)	C(NC[5]H)(NCoH)(NHH)	N(C[5]N[5]2)(CNN)(H)	C[5](N[5]C[5,6a]Co)(N[5]C[5,6a]H)(NCH){2|C<3>}	C(NC[5]H)(NCoH)(NHH)	126.1170	0.000	1	126.1170	0.000	1	126.2427	0.060	3	126.2427	0.060	3	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:3:3:	3:3:3:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-3:N-3:	N-3:N-3:N-3:	N(C[5]N[5]2)(CNN)(H)	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(NCH)	C(NC[5]H)(NCuH)(NHH)	N(C[5]N[5]2)(CNN)(H)	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(NCH){2|C<3>}	C(NC[5]H)(NCuH)(NHH)	126.0870	0.000	1	126.0870	0.000	1	126.2427	0.060	3	126.2427	0.060	3	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:3:3:	3:3:3:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-3:N-3:	N-3:N-3:N-3:	N(C[5]N[5]2)(CNN)(H)	C[5](N[5]C[5,6a]Ru)(N[5]C[5,6a]H)(NCH)	C(NC[5]H)(NRuH)(NHH)	N(C[5]N[5]2)(CNN)(H)	C[5](N[5]C[5,6a]Ru)(N[5]C[5,6a]H)(NCH){2|C<3>}	C(NC[5]H)(NRuH)(NHH)	126.5240	0.000	1	126.5240	0.000	1	126.2427	0.060	3	126.2427	0.060	3	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:3:3:	3:4:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:N-3:	N-3:C-4:O-1:	N(C[5]C[5]2)(CCO)(H)	C[5](C[5]C[5]H)(C[5]C[5]O)(NCH)	C(NC[5]H)(CH3)(O)	N(C[5]C[5]2)(CCO)(H)	C[5](C[5]C[5]H)(C[5]C[5]O)(NCH){4|H<1>}	C(NC[5]H)(CH3)(O)	124.6050	0.000	1	124.6050	0.000	1	124.2540	0.246	2	124.2540	0.246	2	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:3:3:	3:4:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:N-3:	N-3:C-4:O-1:	N(C[5]C[5]2)(CCO)(H)	C[5](C[5]C[5]H)(C[5]O[5]O)(NCH)	C(NC[5]H)(CH3)(O)	N(C[5]C[5]2)(CCO)(H)	C[5](C[5]C[5]H)(C[5]O[5]O)(NCH){1|C<3>}	C(NC[5]H)(CH3)(O)	123.9030	0.000	1	123.9030	0.000	1	124.2540	0.246	2	124.2540	0.246	2	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	3:3:3:	3:4:3:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:N-3:	N-3:C-4:C-3:	N(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(NCH)	C(NC[5]H)(CH3)(CCH)	N(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(NCH){1|C<4>,2|C<3>,2|H<1>}	C(NC[5]H)(CH3)(CCH)	126.3800	0.000	1	126.3800	0.000	1	126.3800	0.000	1	126.3800	0.000	1	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	4:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5]2)(COO)(H)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[6a])(NCH)	C(NC[5]H)(OC)(O)	N(C[5]C[5]2)(COO)(H)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[6a])(NCH){6|C<3>}	C(NC[5]H)(OC)(O)	121.6910	0.000	1	121.6910	0.000	1	121.6910	0.000	1	121.6910	0.000	1	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5]HH)(N[5]C[5]Pd)(NCH)	C(C[6a]C[6a]2)(NC[5]H)(O)	N(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5]HH)(N[5]C[5]Pd)(NCH){2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(NC[5]H)(O)	126.5350	0.000	1	126.5350	0.000	1	126.5350	0.000	1	126.5350	0.000	1	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	4:3:3:	3:4:1:	C[5]-3:C-3:H-1:	C[5,5]-4:C[5]-3:N-3:	N-3:C-4:O-1:	N(C[5]C[5,5]C[5])(CCO)(H)	C[5](C[5,5]C[5,5]O[5]O)(C[5]C[5]H)(NCH)	C(NC[5]H)(CH3)(O)	N(C[5]C[5,5]C[5])(CCO)(H)	C[5](C[5,5]C[5,5]O[5]O)(C[5]C[5]H)(NCH){1|C<4>,1|O<1>,2|C<3>}	C(NC[5]H)(CH3)(O)	124.3240	0.000	1	124.3240	0.000	1	124.3240	0.000	1	123.7250	2.769	4	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	4:3:3:	3:4:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:N-3:	N-3:C-4:O-1:	N(C[5]C[5]2)(CCO)(H)	C[5](C[5]C[5]HO)(C[5]C[5]H)(NCH)	C(NC[5]H)(CH3)(O)	N(C[5]C[5]2)(CCO)(H)	C[5](C[5]C[5]HO)(C[5]C[5]H)(NCH){1|C<4>,1|H<1>,1|O<1>}	C(NC[5]H)(CH3)(O)	124.9590	0.000	1	124.9590	0.000	1	124.9590	0.000	1	123.7250	2.769	4	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:1:	4:3:3:	3:4:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:N-3:	N-3:C-4:O-1:	N(C[5]C[5]N[5])(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]Pd)(NCH)	C(NC[5]H)(CH3)(O)	N(C[5]C[5]N[5])(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]Pd)(NCH){2|C<4>,2|H<1>}	C(NC[5]H)(CH3)(O)	122.8085	2.179	2	122.8085	4.746	2	122.8085	4.746	2	123.7250	2.769	4	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:3:	2:2:3:	3:4:1:	C[5]-3:C[6a]-3:C-3:	N[5]-2:S[5]-2:N-3:	N-3:C-4:O-1:	N(C[5]N[5]S[5])(C[6a]C[6a]2)(CCO)	C[5](N[5]C[5])(S[5]C[5])(NC[6a]C)	C(NC[6a]C[5])(CH3)(O)	N(C[5]N[5]S[5])(C[6a]C[6a]2)(CCO)	C[5](N[5]C[5])(S[5]C[5])(NC[6a]C){1|C<3>,1|O<1>}	C(NC[6a]C[5])(CH3)(O)	122.6050	0.000	1	122.6050	0.000	1	122.6050	0.000	1	122.6050	0.000	1	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:3:	3:3:3:	3:1:1:	C[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-3:N-3:	N-3:H-1:O-1:	N(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CHO)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]C)	C(NC[6a]C[5])(H)(O)	N(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CHO)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]C){1|H<1>,3|C<3>}	C(NC[6a]C[5])(H)(O)	124.3380	0.000	1	124.3380	0.000	1	124.3380	0.000	1	124.3380	0.000	1	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-3:N-3:	N-3:N-2:H-1:	N(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CHN)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]H)(NC[6a]C)	C(NC[6a]C[5])(NC[6a])(H)	N(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CHN)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]H)(NC[6a]C){1|H<1>,3|C<3>}	C(NC[6a]C[5])(NC[6a])(H)	121.9530	3.101	2	121.9530	9.618	2	121.9530	9.618	2	121.9530	9.618	2	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:3:4:	2:2:3:	3:3:1:	C[5]-3:C-3:C-4:	N[5]-2:S[5]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5]N[5]S[5])(CC[6a]O)(CH3)	C[5](N[5]C[5])(S[5]C[5])(NCC)	C(C[6a]C[6a]2)(NC[5]C)(O)	N(C[5]N[5]S[5])(CC[6a]O)(CH3)	C[5](N[5]C[5])(S[5]C[5])(NCC){2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(NC[5]C)(O)	121.0070	0.000	1	121.0070	0.000	1	121.0070	0.000	1	121.0070	0.000	1	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:4:3:	3:3:3:	3:1:1:	C[5]-3:C-4:C-3:	N[5]-3:N[5]-3:N-3:	N-3:O-1:O-1:	N(C[5]N[5]2)(CC3)(COO)	C[5](N[5]C[5]C)2(NCC)	C(NC[5]C)(O)2	N(C[5]N[5]2)(CC3)(COO)	C[5](N[5]C[5]C)2(NCC){2|C<4>}	C(NC[5]C)(O)2	114.4260	0.000	1	116.3430	2.813	3	117.2950	3.652	5	117.2950	3.652	5	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:4:3:	3:3:3:	3:1:1:	C[5]-3:C-4:C-3:	N[5]-3:N[5]-3:N-3:	N-3:O-1:O-1:	N(C[5]N[5]2)(CC3)(COO)	C[5](N[5]C[5]C)2(NCC)	C(NC[5]C)(O)2	N(C[5]N[5]2)(CC3)(COO)	C[5](N[5]C[5]C)2(NCC){2|H<1>}	C(NC[5]C)(O)2	117.3015	0.337	2	116.3430	2.813	3	117.2950	3.652	5	117.2950	3.652	5	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:4:3:	3:3:3:	3:1:1:	C[5]-3:C-4:C-3:	N[5]-3:N[5]-3:N-3:	N-3:O-1:O-1:	N(C[5]N[5]2)(CH3)(COO)	C[5](N[5]C[5]C)2(NCC)	C(NC[5]C)(O)2	N(C[5]N[5]2)(CH3)(COO)	C[5](N[5]C[5]C)2(NCC){2|C<4>}	C(NC[5]C)(O)2	117.6780	0.000	1	118.7230	2.184	2	117.2950	3.652	5	117.2950	3.652	5	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:4:3:	3:3:3:	3:1:1:	C[5]-3:C-4:C-3:	N[5]-3:N[5]-3:N-3:	N-3:O-1:O-1:	N(C[5]N[5]2)(CH3)(COO)	C[5](N[5]C[5]C)2(NCC)	C(NC[5]C)(O)2	N(C[5]N[5]2)(CH3)(COO)	C[5](N[5]C[5]C)2(NCC){2|H<1>}	C(NC[5]C)(O)2	119.7680	0.000	1	118.7230	2.184	2	117.2950	3.652	5	117.2950	3.652	5	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:4:3:	3:3:3:	3:3:1:	C[5]-3:S-4:C-3:	C[5]-3:C[5]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5]C[5]2)(SC[6a]OO)(CC[6a]O)	C[5](C[5]C[6a]N[5])(C[5]C[5]H)(NCS)	C(C[6a]C[6a]2)(NC[5]S)(O)	N(C[5]C[5]2)(SC[6a]OO)(CC[6a]O)	C[5](C[5]C[6a]N[5])(C[5]C[5]H)(NCS){3|C<3>}	C(C[6a]C[6a]2)(NC[5]S)(O)	121.4200	0.000	1	121.4200	0.000	1	121.4200	0.000	1	121.4200	0.000	1	124.1665	7.538	97	124.1665	7.538	97
956	818	930	0:SP2_SP2_SP2	N	C[5]	C	3:4:3:	4:3:3:	3:2:1:	C[5]-3:C-4:C-3:	C[5]-4:C[5]-3:N-3:	N-3:O-2:O-1:	N(C[5]C[5]2)(CCHH)(COO)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(NCC)	C(NC[5]C)(OC)(O)	N(C[5]C[5]2)(CCHH)(COO)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(NCC){1|O<1>,2|C<3>,2|H<1>}	C(NC[5]C)(OC)(O)	125.8450	0.000	1	125.8450	0.000	1	125.8450	0.000	1	125.8450	0.000	1	124.1665	7.538	97	124.1665	7.538	97
956	818	941	0:SP2_SP2_SP2	N	C[5]	N	3:2:1:	2:2:3:	3:3:	C[5]-3:N-2:H-1:	N[5]-2:N[5]-2:N-3:	C-3:N-3:	N(C[5]N[5]2)(NC)(H)	C[5](N[5]N[5])2(NHN)	N(CC[5]H)(NC[5]H)	N(C[5]N[5]2)(NC)(H)	C[5](N[5]N[5])2(NHN)	N(CC[5]H)(NC[5]H)	120.4280	0.000	1	120.4280	0.000	1	120.4280	0.000	1	116.2243	8.428	6	116.6845	11.119	21	116.6845	11.119	21
956	818	941	0:SP2_SP2_SP2	N	C[5]	N	3:2:1:	2:2:3:	3:3:	C[5]-3:N-2:H-1:	S[5]-2:N[5]-2:N-3:	C-3:N-3:	N(C[5]N[5]S[5])(NC)(H)	C[5](S[5]Ga[5,5])(N[5]N[5])(NHN)	N(CC[6a]C)(NC[5]H)	N(C[5]N[5]S[5])(NC)(H)	C[5](S[5]Ga[5,5])(N[5]N[5])(NHN){1|C<3>,1|N<3>,1|S<2>}	N(CC[6a]C)(NC[5]H)	118.7140	0.000	1	118.7140	0.000	1	118.7140	0.000	1	116.2243	8.428	6	116.6845	11.119	21	116.6845	11.119	21
956	818	941	0:SP2_SP2_SP2	N	C[5]	N	3:2:1:	2:2:3:	3:3:	C[5]-3:N-2:O-1:	N[5]-2:N[5]-2:N-3:	C[5]-3:N-3:	N(C[5]N[5]2)(NC[5])(O)	C[5](N[5]N[5])2(NNO)	N(C[5]N[5]2)(NC[5]O)	N(C[5]N[5]2)(NC[5])(O)	C[5](N[5]N[5])2(NNO)	N(C[5]N[5]2)(NC[5]O)	113.4250	1.414	2	113.4250	2.000	2	113.4250	2.000	2	116.2243	8.428	6	116.6845	11.119	21	116.6845	11.119	21
956	818	941	0:SP2_SP2_SP2	N	C[5]	N	3:2:1:	2:2:3:	3:3:	C[5]-3:N-2:O-1:	N[5]-2:N[5]-2:N-3:	C[5a]-3:N-3:	N(C[5]N[5]2)(NC[5a])(O)	C[5](N[5]N[5])2(NNO)	N(C[5a]N[5a]2)(NC[5]O)	N(C[5]N[5]2)(NC[5a])(O)	C[5](N[5]N[5])2(NNO)	N(C[5a]N[5a]2)(NC[5]O)	115.6770	0.038	2	115.6770	0.001	2	115.6770	0.001	2	116.2243	8.428	6	116.6845	11.119	21	116.6845	11.119	21
956	818	941	0:SP2_SP2_SP2	N	C[5]	N	3:2:1:	3:2:3:	3:3:	C[5]-3:N-2:H-1:	N[5]-3:S[5]-2:N-3:	C-3:N-3:	N(C[5]N[5]S[5])(NC)(H)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHN)	N(CC[6a]C[5])(NC[5]H)	N(C[5]N[5]S[5])(NC)(H)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHN){2|C<3>}	N(CC[6a]C[5])(NC[5]H)	112.9680	0.000	1	112.9680	0.000	1	114.5650	2.299	3	114.8685	1.901	4	116.6845	11.119	21	116.6845	11.119	21
956	818	941	0:SP2_SP2_SP2	N	C[5]	N	3:2:1:	3:2:3:	3:3:	C[5]-3:N-2:H-1:	N[5]-3:S[5]-2:N-3:	C-3:N-3:	N(C[5]N[5]S[5])(NC)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NHN)	N(CC[5a]H)(NC[5]H)	N(C[5]N[5]S[5])(NC)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NHN){1|C<3>,1|H<1>}	N(CC[5a]H)(NC[5]H)	115.9850	0.000	1	115.9850	0.000	1	114.5650	2.299	3	114.8685	1.901	4	116.6845	11.119	21	116.6845	11.119	21
956	818	941	0:SP2_SP2_SP2	N	C[5]	N	3:2:1:	3:2:3:	3:3:	C[5]-3:N-2:H-1:	N[5]-3:S[5]-2:N-3:	C-3:N-3:	N(C[5]N[5]S[5])(NC)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NHN)	N(CC[6a]C)(NC[5]H)	N(C[5]N[5]S[5])(NC)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NHN){1|H<1>,3|C<3>}	N(CC[6a]C)(NC[5]H)	114.7420	0.000	1	114.7420	0.000	1	114.5650	2.299	3	114.8685	1.901	4	116.6845	11.119	21	116.6845	11.119	21
956	818	941	0:SP2_SP2_SP2	N	C[5]	N	3:2:1:	3:2:3:	3:3:	C[5]-3:N-2:H-1:	N[5]-3:S[5]-2:N-3:	N-3:C-3:	N(C[5]N[5]S[5])(NC)(H)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHN)	N(NC[5]H)(CCC)	N(C[5]N[5]S[5])(NC)(H)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHN){2|C<3>}	N(NC[5]H)(CCC)	115.7790	0.000	1	115.7790	0.000	1	115.7790	0.000	1	114.8685	1.901	4	116.6845	11.119	21	116.6845	11.119	21
956	818	941	0:SP2_SP2_SP2	N	C[5]	N	3:2:1:	3:3:3:	3:3:	C[5]-3:N-2:H-1:	C[5,6a]-3:C[5]-3:N-3:	C-3:N-3:	N(C[5]C[5,6a]C[5])(NC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHN)	N(CC[6a]O)(NC[5]H)	N(C[5]C[5,6a]C[5])(NC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHN){1|H<1>,1|O<1>,2|C<3>}	N(CC[6a]O)(NC[5]H)	123.7410	0.000	1	123.7410	0.000	1	123.7410	0.000	1	120.0504	11.334	5	116.6845	11.119	21	116.6845	11.119	21
956	818	941	0:SP2_SP2_SP2	N	C[5]	N	3:2:1:	3:3:3:	3:3:	C[5]-3:N-2:H-1:	N[5]-3:N[5]-3:N-3:	C-3:N-3:	N(C[5]N[5]2)(NC)(H)	C[5](N[5]C[5]C)2(NHN)	N(CC[6a]O)(NC[5]H)	N(C[5]N[5]2)(NC)(H)	C[5](N[5]C[5]C)2(NHN){4|H<1>}	N(CC[6a]O)(NC[5]H)	123.5140	0.000	1	123.5140	0.000	1	119.1277	9.437	4	120.0504	11.334	5	116.6845	11.119	21	116.6845	11.119	21
956	818	941	0:SP2_SP2_SP2	N	C[5]	N	3:2:1:	3:3:3:	3:3:	C[5]-3:N-2:H-1:	N[5]-3:N[5]-3:N-3:	C-3:N-3:	N(C[5]N[5]2)(NC)(H)	C[5](N[5]C[5]N)(N[5]N[5]H)(NHN)	N(CC[5]H)(NC[5]H)	N(C[5]N[5]2)(NC)(H)	C[5](N[5]C[5]N)(N[5]N[5]H)(NHN){1|H<1>}	N(CC[5]H)(NC[5]H)	118.2655	0.706	2	118.2655	0.499	2	119.1277	9.437	4	120.0504	11.334	5	116.6845	11.119	21	116.6845	11.119	21
956	818	941	0:SP2_SP2_SP2	N	C[5]	N	3:2:1:	3:3:3:	3:3:	C[5]-3:N-2:H-1:	N[5]-3:N[5]-3:N-3:	C-3:N-3:	N(C[5]N[5]2)(NC)(H)	C[5](N[5]C[5]N)(N[5]N[5]H)(NHN)	N(CC[6a]H)(NC[5]H)	N(C[5]N[5]2)(NC)(H)	C[5](N[5]C[5]N)(N[5]N[5]H)(NHN){1|H<1>}	N(CC[6a]H)(NC[5]H)	116.4660	0.000	1	116.4660	0.000	1	119.1277	9.437	4	120.0504	11.334	5	116.6845	11.119	21	116.6845	11.119	21
956	818	941	0:SP2_SP2_SP2	N	C[5]	N	3:2:1:	4:2:3:	3:3:	C[5]-3:N-2:H-1:	C[5]-4:N[5]-2:N-3:	N-3:C-3:	N(C[5]C[5]N[5])(NC)(H)	C[5](C[5]C[5]CC)(N[5]N[5])(NHN)	N(NC[5]H)(CCC)	N(C[5]C[5]N[5])(NC)(H)	C[5](C[5]C[5]CC)(N[5]N[5])(NHN){1|H<1>,1|O<1>}	N(NC[5]H)(CCC)	117.9250	0.000	1	117.9250	0.000	1	117.9250	0.000	1	117.9250	0.000	1	116.6845	11.119	21	116.6845	11.119	21
956	818	941	0:SP2_SP2_SP2	N	C[5]	N	3:2:4:	2:2:3:	3:3:	C[5]-3:N-2:C-4:	N[5]-2:S[5]-2:N-3:	C[6]-3:N-3:	N(C[5]N[5]S[5])(NC[6])(CH3)	C[5](N[5]C[5])(S[5]C[5])(NCN)	N(C[6]C[6,6a]2)(NC[5]C)	N(C[5]N[5]S[5])(NC[6])(CH3)	C[5](N[5]C[5])(S[5]C[5])(NCN){1|C<3>,1|O<1>}	N(C[6]C[6,6a]2)(NC[5]C)	120.6390	0.000	1	120.6390	0.000	1	120.6390	0.000	1	120.6390	0.000	1	116.6845	11.119	21	116.6845	11.119	21
956	818	941	0:SP2_SP2_SP2	N	C[5]	N	3:4:2:	3:3:3:	3:3:	C[5]-3:C-4:N-2:	N[5]-3:N[5]-3:N-3:	C-3:N-3:	N(C[5]N[5]2)(CH3)(NC)	C[5](N[5]C[5,6a]H)2(NCN)	N(CC[6a]H)(NC[5]C)	N(C[5]N[5]2)(CH3)(NC)	C[5](N[5]C[5,6a]H)2(NCN){2|C<3>}	N(CC[6a]H)(NC[5]C)	113.6845	1.281	4	113.6845	1.640	4	113.6845	1.640	4	113.6845	1.640	4	116.6845	11.119	21	116.6845	11.119	21
956	818	941	0:SP3_SP2_SP2	N	C[5]	N	3:2:1:	3:2:3:	3:3:	C[5]-3:N-2:H-1:	N[5]-3:S[5]-2:N-3:	C[6]-3:N-3:	N(C[5]N[5]S[5])(NC[6])(H)	C[5](N[5]C[5]C)(S[5]C[5])(NHN)	N(C[6]C[6,6a]C[6])(NC[5]H)	N(C[5]N[5]S[5])(NC[6])(H)	C[5](N[5]C[5]C)(S[5]C[5])(NHN){1|C<3>,1|H<1>}	N(C[6]C[6,6a]C[6])(NC[5]H)	111.6500	0.000	1	111.6500	0.000	1	111.6500	0.000	1	111.6500	0.000	1	111.6500	0.000	1	111.6500	0.000	1
956	818	951	0:SP2_SP-NON_SP2	N	C[5,6]	H	3:1:1:	4:3:3:	3:	C[5,6]-3:H-1:H-1:	C[5,5,6]-4:C[5,6]-3:N-3:	N-3:	N(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6,6]C)(NHH)	H(NC[5,6]H)	N(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6,6]C)(NHH){1|C<4>,2|C<3>,3|H<1>}	H(NC[5,6]H)	117.9485	4.150	2	117.9485	17.223	2	117.9485	17.223	2	117.9485	17.223	2	117.9485	17.223	2	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5])(N[5]O[5])(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5])(N[5]O[5])(NHH){1|O<1>}	H(NC[5]H)	116.3110	2.157	2	116.3110	4.651	2	114.4596	8.908	8	117.9133	9.595	94	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]N[5])2(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]N[5])2(NHH)	H(NC[5]H)	113.8425	3.117	6	113.8425	9.713	6	114.4596	8.908	8	117.9133	9.595	94	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-2:O[5]-2:N-3:	N-3:	N(C[5]N[5]O[5])(H)2	C[5](N[5]C[5,5,6])(O[5]C[5,6])(NHH)	H(NC[5]H)	N(C[5]N[5]O[5])(H)2	C[5](N[5]C[5,5,6])(O[5]C[5,6])(NHH){1|C<4>,1|H<1>,2|N<3>}	H(NC[5]H)	120.0310	0.025	2	120.0310	0.001	2	118.3433	7.111	22	117.9133	9.595	94	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-2:O[5]-2:N-3:	N-3:	N(C[5]N[5]O[5])(H)2	C[5](N[5]C[5,5])(O[5]C[5,5])(NHH)	H(NC[5]H)	N(C[5]N[5]O[5])(H)2	C[5](N[5]C[5,5])(O[5]C[5,5])(NHH){1|C<4>,1|O<2>,2|H<1>}	H(NC[5]H)	120.0080	0.016	2	120.0080	0.000	2	118.3433	7.111	22	117.9133	9.595	94	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-2:O[5]-2:N-3:	N-3:	N(C[5]N[5]O[5])(H)2	C[5](N[5]C[5,6])(O[5]C[5,6])(NHH)	H(NC[5]H)	N(C[5]N[5]O[5])(H)2	C[5](N[5]C[5,6])(O[5]C[5,6])(NHH){1|C<4>,1|N<3>,2|H<1>}	H(NC[5]H)	117.9708	2.824	18	117.9708	7.976	18	118.3433	7.111	22	117.9133	9.595	94	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5,6])(S[5]C[5,6])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5,6])(S[5]C[5,6])(NHH){1|C<4>,1|N<3>,2|H<1>}	H(NC[5]H)	117.3839	2.837	32	117.3839	8.048	32	118.3199	7.275	56	117.9133	9.595	94	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(NHH){1|C<3>,1|H<1>,1|O<1>}	H(NC[5]H)	118.9980	1.455	2	119.8520	3.935	16	118.3199	7.275	56	117.9133	9.595	94	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(NHH){1|C<3>,1|O<1>}	H(NC[5]H)	120.0125	0.008	2	119.8520	3.935	16	118.3199	7.275	56	117.9133	9.595	94	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(NHH){1|C<4>,1|H<1>,1|O<1>}	H(NC[5]H)	120.0075	0.011	2	119.8520	3.935	16	118.3199	7.275	56	117.9133	9.595	94	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(NHH){1|O<1>,2|C<4>}	H(NC[5]H)	122.1290	5.917	2	119.8520	3.935	16	118.3199	7.275	56	117.9133	9.595	94	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(NHH){1|O<1>,2|H<1>}	H(NC[5]H)	119.5865	0.637	2	119.8520	3.935	16	118.3199	7.275	56	117.9133	9.595	94	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(NHH){4|H<1>}	H(NC[5]H)	119.3608	1.263	6	119.8520	3.935	16	118.3199	7.275	56	117.9133	9.595	94	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5])(S[5]N[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5])(S[5]N[5])(NHH){1|H<1>,1|N<3>}	H(NC[5]H)	119.9870	0.034	2	119.9870	0.001	2	118.3199	7.275	56	117.9133	9.595	94	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5])(S[5]S[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5])(S[5]S[5])(NHH){1|N<3>}	H(NC[5]H)	117.8420	1.308	2	117.8420	1.711	2	118.3199	7.275	56	117.9133	9.595	94	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]N[5,6])(S[5]C[5,6])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]N[5,6])(S[5]C[5,6])(NHH){3|C<3>}	H(NC[5]H)	118.1665	3.546	2	118.1665	12.575	2	118.3199	7.275	56	117.9133	9.595	94	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]N[5])(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]N[5])(S[5]C[5])(NHH){1|H<1>,1|S<1>}	H(NC[5]H)	120.0030	0.006	2	120.0030	0.000	2	118.3199	7.275	56	117.9133	9.595	94	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	S[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](S[5]Ga[5,5])(N[5]N[5,5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](S[5]Ga[5,5])(N[5]N[5,5])(NHH){2|Cl<1>,1|C<3>,1|N<3>}	H(NC[5]H)	119.9590	0.014	2	119.9590	0.000	2	117.3379	24.165	8	117.9133	9.595	94	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	S[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](S[5]In[5,5])(N[5]N[5,5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](S[5]In[5,5])(N[5]N[5,5])(NHH){2|Cl<1>,1|C<3>,1|N<3>,1|O<3>}	H(NC[5]H)	119.9750	0.030	2	116.4642	30.166	6	117.3379	24.165	8	117.9133	9.595	94	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	S[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](S[5]In[5,5])(N[5]N[5,5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](S[5]In[5,5])(N[5]N[5,5])(NHH){2|Cl<1>,1|C<3>,1|N<3>,1|S<2>}	H(NC[5]H)	109.4075	1.199	2	116.4642	30.166	6	117.3379	24.165	8	117.9133	9.595	94	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	S[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](S[5]In[5,5])(N[5]N[5,5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](S[5]In[5,5])(N[5]N[5,5])(NHH){3|Cl<1>,1|C<3>,1|N<3>}	H(NC[5]H)	120.0100	0.062	2	116.4642	30.166	6	117.3379	24.165	8	117.9133	9.595	94	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	2:3:3:	3:	C[5]-3:H-1:H-1:	O[5]-2:C[5]-3:N-3:	N-3:	N(C[5]C[5]O[5])(H)2	C[5](O[5]C[5,5])(C[5]C[5]C)(NHH)	H(NC[5]H)	N(C[5]C[5]O[5])(H)2	C[5](O[5]C[5,5])(C[5]C[5]C)(NHH){1|H<1>,3|C<3>}	H(NC[5]H)	120.0035	0.040	2	120.0035	0.002	2	120.0035	0.002	2	120.0035	0.002	2	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	C[5,6a]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5,6a]N[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(NHH)	H(NC[5]H)	N(C[5]C[5,6a]N[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(NHH){1|H<1>,1|N<2>,2|C<3>}	H(NC[5]H)	119.8191	1.374	15	119.8758	1.789	19	119.8758	1.789	19	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	C[5,6a]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5,6a]N[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(NHH)	H(NC[5]H)	N(C[5]C[5,6a]N[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(NHH){1|H<1>,3|C<3>}	H(NC[5]H)	120.0883	1.361	4	119.8758	1.789	19	119.8758	1.789	19	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5,6a]C)(N[5]C[5,6a])(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5,6a]C)(N[5]C[5,6a])(NHH){2|C<3>}	H(NC[5]H)	119.9620	0.030	2	119.9620	0.001	2	119.0741	2.795	12	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]C)(N[5]N[5])(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]C)(N[5]N[5])(NHH){1|C<3>,1|O<1>}	H(NC[5]H)	120.0265	0.035	2	120.0265	0.001	2	119.0741	2.795	12	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]N[5])(N[5]O[5])(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]N[5])(N[5]O[5])(NHH){1|C<3>,1|N<2>,1|O<1>}	H(NC[5]H)	118.4385	1.887	2	118.4385	3.562	2	119.0741	2.795	12	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[6a]C[5])(N[5]C[5])(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[6a]C[5])(N[5]C[5])(NHH){4|C<3>}	H(NC[5]H)	118.6725	2.098	6	118.6725	4.403	6	119.0741	2.795	12	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:O[5]-2:N-3:	N-3:	N(C[5]C[5]O[5])(H)2	C[5](C[5]C[3x5]C)(O[5]C[3x5])(NHH)	H(NC[5]H)	N(C[5]C[5]O[5])(H)2	C[5](C[5]C[3x5]C)(O[5]C[3x5])(NHH){1|N<3>,3|C<3>}	H(NC[5]H)	120.0027	0.046	4	120.0027	0.002	4	118.9215	8.476	32	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:O[5]-2:N-3:	N-3:	N(C[5]C[5]O[5])(H)2	C[5](C[5]C[5,5,6]C)(O[5]C[5,5])(NHH)	H(NC[5]H)	N(C[5]C[5]O[5])(H)2	C[5](C[5]C[5,5,6]C)(O[5]C[5,5])(NHH){2|C<3>,2|C<4>}	H(NC[5]H)	120.0135	0.066	2	120.0135	0.004	2	118.9215	8.476	32	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:O[5]-2:N-3:	N-3:	N(C[5]C[5]O[5])(H)2	C[5](C[5]C[5,5]C)(O[5]C[5,5])(NHH)	H(NC[5]H)	N(C[5]C[5]O[5])(H)2	C[5](C[5]C[5,5]C)(O[5]C[5,5])(NHH){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(NC[5]H)	117.5665	3.664	2	119.5198	2.552	10	118.9215	8.476	32	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:O[5]-2:N-3:	N-3:	N(C[5]C[5]O[5])(H)2	C[5](C[5]C[5,5]C)(O[5]C[5,5])(NHH)	H(NC[5]H)	N(C[5]C[5]O[5])(H)2	C[5](C[5]C[5,5]C)(O[5]C[5,5])(NHH){1|C<4>,2|C<3>}	H(NC[5]H)	120.0018	0.031	4	119.5198	2.552	10	118.9215	8.476	32	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:O[5]-2:N-3:	N-3:	N(C[5]C[5]O[5])(H)2	C[5](C[5]C[5,5]C)(O[5]C[5,5])(NHH)	H(NC[5]H)	N(C[5]C[5]O[5])(H)2	C[5](C[5]C[5,5]C)(O[5]C[5,5])(NHH){1|H<1>,1|O<2>,2|C<3>}	H(NC[5]H)	120.0125	0.023	2	119.5198	2.552	10	118.9215	8.476	32	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:O[5]-2:N-3:	N-3:	N(C[5]C[5]O[5])(H)2	C[5](C[5]C[5,5]C)(O[5]C[5,5])(NHH)	H(NC[5]H)	N(C[5]C[5]O[5])(H)2	C[5](C[5]C[5,5]C)(O[5]C[5,5])(NHH){4|C<3>}	H(NC[5]H)	120.0165	0.025	2	119.5198	2.552	10	118.9215	8.476	32	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:O[5]-2:N-3:	N-3:	N(C[5]C[5]O[5])(H)2	C[5](C[5]C[5,5]C)(O[5]C[5])(NHH)	H(NC[5]H)	N(C[5]C[5]O[5])(H)2	C[5](C[5]C[5,5]C)(O[5]C[5])(NHH){1|H<1>,3|C<3>}	H(NC[5]H)	117.3962	4.877	8	117.3962	23.786	8	118.9215	8.476	32	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:O[5]-2:N-3:	N-3:	N(C[5]C[5]O[5])(H)2	C[5](C[5]N[5]H)(O[5]N[5])(NHH)	H(NC[5]H)	N(C[5]C[5]O[5])(H)2	C[5](C[5]N[5]H)(O[5]N[5])(NHH){1|C<4>}	H(NC[5]H)	118.8852	2.508	8	118.8852	6.289	8	118.9215	8.476	32	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:S[5]-2:N-3:	N-3:	N(C[5]C[5]S[5])(H)2	C[5](C[5]C[5]C)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]C[5]S[5])(H)2	C[5](C[5]C[5]C)(S[5]C[5])(NHH){1|C<3>,3|H<1>}	H(NC[5]H)	119.9936	0.039	5	120.4470	4.590	23	120.4470	4.590	23	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:S[5]-2:N-3:	N-3:	N(C[5]C[5]S[5])(H)2	C[5](C[5]C[5]C)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]C[5]S[5])(H)2	C[5](C[5]C[5]C)(S[5]C[5])(NHH){2|C<3>,2|H<1>}	H(NC[5]H)	120.5729	2.421	18	120.4470	4.590	23	120.4470	4.590	23	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5,5a]H)(N[5]N[5,5a])(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5,5a]H)(N[5]N[5,5a])(NHH){1|C<3>,1|N<2>}	H(NC[5]H)	119.2035	0.080	2	119.2035	0.006	2	118.8189	7.269	60	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5,5a]N)(N[5]N[5,5a])(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5,5a]N)(N[5]N[5,5a])(NHH){1|C<3>,1|N<2>}	H(NC[5]H)	119.9984	0.030	5	119.9984	0.001	5	118.8189	7.269	60	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5,6]C)(N[5]N[5,6])(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5,6]C)(N[5]N[5,6])(NHH){1|C<4>,1|N<3>}	H(NC[5]H)	114.2460	0.911	2	114.2460	0.829	2	118.8189	7.269	60	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]C)(N[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]C)(N[5]C[5])(NHH){1|C<4>,1|H<1>,1|O<1>}	H(NC[5]H)	119.5212	1.499	4	119.8002	2.897	9	118.8189	7.269	60	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]C)(N[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]C)(N[5]C[5])(NHH){1|O<1>,2|C<4>}	H(NC[5]H)	119.9630	0.034	2	119.8002	2.897	9	118.8189	7.269	60	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]C)(N[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]C)(N[5]C[5])(NHH){1|O<1>,2|H<1>}	H(NC[5]H)	120.0637	2.816	3	119.8002	2.897	9	118.8189	7.269	60	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)(N[5]N[5])(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)(N[5]N[5])(NHH){1|C<3>,1|N<3>}	H(NC[5]H)	119.2971	3.274	8	118.4308	6.640	25	118.8189	7.269	60	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)(N[5]N[5])(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)(N[5]N[5])(NHH){1|H<1>,1|N<3>}	H(NC[5]H)	117.9009	2.183	16	118.4308	6.640	25	118.8189	7.269	60	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)(N[5]N[5])(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)(N[5]N[5])(NHH){1|H<1>,1|S<1>}	H(NC[5]H)	119.9780	0.000	1	118.4308	6.640	25	118.8189	7.269	60	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]N)(N[5]N[5])(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]N)(N[5]N[5])(NHH){1|C<3>,1|N<3>}	H(NC[5]H)	118.5895	0.644	2	119.2715	0.779	4	118.8189	7.269	60	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]N)(N[5]N[5])(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]N)(N[5]N[5])(NHH){1|H<1>,1|N<3>}	H(NC[5]H)	119.9535	0.247	2	119.2715	0.779	4	118.8189	7.269	60	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[6a]N[5])(N[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[6a]N[5])(N[5]C[5])(NHH){1|C<4>,1|N<3>,2|C<3>}	H(NC[5]H)	121.5640	5.531	4	121.5640	30.592	4	118.8189	7.269	60	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]C)(N[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]C)(N[5]C[5])(NHH){1|C<3>,1|N<3>}	H(NC[5]H)	117.1905	3.348	4	117.1905	11.208	4	118.8189	7.269	60	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]C)(N[5]N[5])(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]C)(N[5]N[5])(NHH){1|C<4>}	H(NC[5]H)	118.7445	0.435	2	118.7445	0.189	2	118.8189	7.269	60	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]H)(N[5]N[5])(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]H)(N[5]N[5])(NHH){1|C<4>}	H(NC[5]H)	116.8505	2.319	2	116.8505	5.376	2	118.8189	7.269	60	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]S[5]H)(N[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]S[5]H)(N[5]C[5])(NHH){1|N<3>}	H(NC[5]H)	119.9770	0.000	1	119.9770	0.000	1	118.8189	7.269	60	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:O[5]-2:N-3:	N-3:	N(C[5]N[5]O[5])(H)2	C[5](N[5]C[5,5]H)(O[5]C[5,5])(NHH)	H(NC[5]H)	N(C[5]N[5]O[5])(H)2	C[5](N[5]C[5,5]H)(O[5]C[5,5])(NHH){1|C<4>,1|O<2>,2|H<1>}	H(NC[5]H)	119.4850	2.947	2	119.4850	8.686	2	118.4659	5.076	14	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:O[5]-2:N-3:	N-3:	N(C[5]N[5]O[5])(H)2	C[5](N[5]C[5,6a]H)(O[5]C[5,6a])(NHH)	H(NC[5]H)	N(C[5]N[5]O[5])(H)2	C[5](N[5]C[5,6a]H)(O[5]C[5,6a])(NHH){2|C<3>}	H(NC[5]H)	119.0260	2.459	6	119.0260	6.045	6	118.4659	5.076	14	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:O[5]-2:N-3:	N-3:	N(C[5]N[5]O[5])(H)2	C[5](N[5]N[5]H)(O[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]O[5])(H)2	C[5](N[5]N[5]H)(O[5]C[5])(NHH){1|C<3>}	H(NC[5]H)	115.4190	1.882	2	115.4190	3.543	2	118.4659	5.076	14	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:O[5]-2:N-3:	N-3:	N(C[5]N[5]O[5])(H)2	C[5](N[5]N[5]N)(O[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]O[5])(H)2	C[5](N[5]N[5]N)(O[5]C[5])(NHH){1|C<3>}	H(NC[5]H)	118.6398	0.544	4	118.6398	0.296	4	118.4659	5.076	14	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5,6]H)(S[5]C[5,6])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5,6]H)(S[5]C[5,6])(NHH){2|C<4>}	H(NC[5]H)	118.7460	0.352	2	118.7460	0.124	2	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5,6a]Co)(S[5]C[5,6a])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5,6a]Co)(S[5]C[5,6a])(NHH){2|C<3>}	H(NC[5]H)	120.0060	0.043	4	120.0060	0.002	4	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(NHH){2|C<3>}	H(NC[5]H)	120.2153	1.431	6	120.2153	2.048	6	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHH){2|C<3>}	H(NC[5]H)	119.6954	1.748	60	119.6954	3.055	60	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5,6a]Pt)(S[5]C[5,6a])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5,6a]Pt)(S[5]C[5,6a])(NHH){2|C<3>}	H(NC[5]H)	119.9907	0.038	3	119.9907	0.001	3	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5,6a]Zn)(S[5]C[5,6a])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5,6a]Zn)(S[5]C[5,6a])(NHH){2|C<3>}	H(NC[5]H)	120.0054	0.037	8	120.0054	0.001	8	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(NHH){1|C<3>,1|H<1>}	H(NC[5]H)	122.1370	2.819	2	121.7678	7.444	6	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(NHH){1|C<4>,1|H<1>}	H(NC[5]H)	120.0180	0.010	2	121.7678	7.444	6	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(NHH){4|H<1>}	H(NC[5]H)	123.1485	4.366	2	121.7678	7.444	6	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]C)(S[5]N[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]C)(S[5]N[5])(NHH){1|N<3>}	H(NC[5]H)	119.9710	0.048	2	119.9710	0.002	2	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Cd)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Cd)(S[5]C[5])(NHH){1|C<3>,1|H<1>}	H(NC[5]H)	118.4216	1.149	8	119.3337	1.153	19	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Cd)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Cd)(S[5]C[5])(NHH){1|C<4>,1|H<1>}	H(NC[5]H)	119.9832	0.038	4	119.3337	1.153	19	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Cd)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Cd)(S[5]C[5])(NHH){2|H<1>}	H(NC[5]H)	120.0050	0.027	7	119.3337	1.153	19	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Co)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Co)(S[5]C[5])(NHH){1|C<3>,1|H<1>}	H(NC[5]H)	120.5688	5.301	19	120.5688	28.101	19	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Cu)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Cu)(S[5]C[5])(NHH){1|C<3>,1|H<1>}	H(NC[5]H)	116.1335	1.450	2	116.1335	2.103	2	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NHH){1|C<3>,1|C<4>}	H(NC[5]H)	118.4728	2.176	8	119.7002	5.657	109	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NHH){1|C<3>,1|H<1>}	H(NC[5]H)	120.1568	3.454	25	119.7002	5.657	109	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NHH){1|C<3>,3|H<1>}	H(NC[5]H)	117.3480	3.540	2	119.7002	5.657	109	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NHH){1|C<4>,1|H<1>}	H(NC[5]H)	121.4627	2.445	12	119.7002	5.657	109	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NHH){1|H<1>,1|P<3>}	H(NC[5]H)	118.9918	0.487	11	119.7002	5.657	109	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NHH){1|O<1>,2|H<1>}	H(NC[5]H)	120.0285	0.043	2	119.7002	5.657	109	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NHH){2|C<4>}	H(NC[5]H)	119.4247	1.864	14	119.7002	5.657	109	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NHH){2|H<1>}	H(NC[5]H)	119.3443	1.713	27	119.7002	5.657	109	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NHH){4|H<1>}	H(NC[5]H)	120.0200	1.343	8	119.7002	5.657	109	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Mg)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Mg)(S[5]C[5])(NHH){1|C<3>,1|H<1>}	H(NC[5]H)	119.4555	3.582	4	119.4555	12.828	4	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Mn)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Mn)(S[5]C[5])(NHH){1|C<3>,1|H<1>}	H(NC[5]H)	118.7932	3.298	11	118.7932	10.878	11	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]N)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]N)(S[5]C[5])(NHH){1|C<3>,3|H<1>}	H(NC[5]H)	119.8341	3.176	8	119.8341	10.085	8	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Ni)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Ni)(S[5]C[5])(NHH){1|C<3>,1|H<1>}	H(NC[5]H)	121.4464	5.410	22	121.3255	26.896	24	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Ni)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Ni)(S[5]C[5])(NHH){1|C<4>,1|H<1>}	H(NC[5]H)	119.9950	0.007	2	121.3255	26.896	24	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]O)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]O)(S[5]C[5])(NHH){1|C<3>,1|H<1>}	H(NC[5]H)	119.9610	0.008	2	119.9610	0.000	2	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Pd)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Pd)(S[5]C[5])(NHH){1|C<3>,1|H<1>}	H(NC[5]H)	120.0590	0.000	1	120.0590	0.000	1	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Zn)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Zn)(S[5]C[5])(NHH){1|C<3>,1|H<1>}	H(NC[5]H)	118.9537	3.301	8	119.2961	7.417	12	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Zn)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Zn)(S[5]C[5])(NHH){1|C<4>,1|H<1>}	H(NC[5]H)	120.0035	0.042	2	119.2961	7.417	12	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Zn)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Zn)(S[5]C[5])(NHH){2|H<1>}	H(NC[5]H)	119.9580	1.583	2	119.2961	7.417	12	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[6a]C[5])(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[6a]C[5])(S[5]C[5])(NHH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	H(NC[5]H)	122.7680	2.025	2	122.7680	4.101	2	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]N[5]Co)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]N[5]Co)(S[5]C[5])(NHH){1|C<4>}	H(NC[5]H)	120.0155	0.026	4	120.0155	0.001	4	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]N[5]H)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]N[5]H)(S[5]C[5])(NHH){1|C<3>}	H(NC[5]H)	120.5045	0.994	4	120.1917	1.528	12	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]N[5]H)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]N[5]H)(S[5]C[5])(NHH){1|H<1>}	H(NC[5]H)	119.8530	1.466	4	120.1917	1.528	12	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]N[5]H)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]N[5]H)(S[5]C[5])(NHH){1|S<2>}	H(NC[5]H)	120.2177	1.478	4	120.1917	1.528	12	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]N[5]Pd)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]N[5]Pd)(S[5]C[5])(NHH){1|S<2>}	H(NC[5]H)	118.5872	3.642	4	118.5872	13.262	4	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]N[5]Pt)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]N[5]Pt)(S[5]C[5])(NHH){1|C<4>}	H(NC[5]H)	119.9725	0.026	4	119.9725	0.001	4	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]N[5]Zn)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]N[5]Zn)(S[5]C[5])(NHH){1|C<3>}	H(NC[5]H)	119.9993	0.070	3	119.9920	0.002	7	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]N[5]Zn)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]N[5]Zn)(S[5]C[5])(NHH){1|C<4>}	H(NC[5]H)	119.9865	0.015	4	119.9920	0.002	7	119.8731	7.521	335	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:Se[5]-2:N-3:	N-3:	N(C[5]Se[5]N[5])(H)2	C[5](N[5]C[5]H)(Se[5]C[5])(NHH)	H(NC[5]H)	N(C[5]Se[5]N[5])(H)2	C[5](N[5]C[5]H)(Se[5]C[5])(NHH){1|C<3>,1|H<1>}	H(NC[5]H)	119.9735	0.366	2	119.9735	0.134	2	119.9735	0.134	2	119.6527	7.154	497	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHH)	H(NC[5]H)	N(C[5]C[5,6a]C[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHH){1|H<1>,1|O<1>,2|C<3>}	H(NC[5]H)	119.9855	0.008	2	119.6410	4.802	6	119.6410	4.802	6	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHH)	H(NC[5]H)	N(C[5]C[5,6a]C[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHH){2|C<3>,3|H<1>}	H(NC[5]H)	120.0010	0.030	2	119.6410	4.802	6	119.6410	4.802	6	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHH)	H(NC[5]H)	N(C[5]C[5,6a]C[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHH){2|H<1>,3|C<3>}	H(NC[5]H)	118.9365	4.745	2	119.6410	4.802	6	119.6410	4.802	6	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5,6a]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5,6a]N[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Ni)(NHH)	H(NC[5]H)	N(C[5]C[5,6a]N[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Ni)(NHH){1|H<1>,2|C<3>,2|O<2>}	H(NC[5]H)	121.7835	6.334	2	121.7835	40.114	2	121.7835	40.114	2	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(H)2	C[5](C[5]C[5,6]Si)(C[5]C[5,6]C)(NHH)	H(NC[5]H)	N(C[5]C[5]2)(H)2	C[5](C[5]C[5,6]Si)(C[5]C[5,6]C)(NHH){2|C<4>}	H(NC[5]H)	120.0085	0.050	2	120.0085	0.003	2	118.2318	16.762	12	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(H)2	C[5](C[5]C[5]C)2(NHH)	H(NC[5]H)	N(C[5]C[5]2)(H)2	C[5](C[5]C[5]C)2(NHH){2|C<3>}	H(NC[5]H)	116.4758	5.429	6	116.4758	29.474	6	118.2318	16.762	12	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(H)2	C[5](C[5]N[5]N)2(NHH)	H(NC[5]H)	N(C[5]C[5]2)(H)2	C[5](C[5]N[5]N)2(NHH)	H(NC[5]H)	119.9775	0.030	4	119.9775	0.001	4	118.2318	16.762	12	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5,5]C)(N[5]C[5]S)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5,5]C)(N[5]C[5]S)(NHH){2|C<3>,2|H<1>}	H(NC[5]H)	121.0780	3.329	2	121.0780	11.083	2	119.2793	4.456	39	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]Br)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]Br)(N[5]N[5]H)(NHH){2|H<1>}	H(NC[5]H)	120.0020	0.034	2	120.0020	0.001	2	119.2793	4.456	39	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]C)(N[5]C[5]C)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]C)(N[5]C[5]C)(NHH){3|C<3>}	H(NC[5]H)	120.0270	0.000	1	120.0270	0.000	1	119.2793	4.456	39	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]C)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]C)(N[5]N[5]H)(NHH){1|Cu<6>,1|H<1>}	H(NC[5]H)	119.9889	0.034	7	119.1463	3.086	9	119.2793	4.456	39	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]C)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]C)(N[5]N[5]H)(NHH){2|H<1>}	H(NC[5]H)	116.1975	1.524	2	119.1463	3.086	9	119.2793	4.456	39	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]H)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]H)(N[5]N[5]H)(NHH){1|Fe<6>,1|C<3>}	H(NC[5]H)	117.7470	1.998	4	119.2091	5.983	14	119.2793	4.456	39	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]H)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]H)(N[5]N[5]H)(NHH){1|H<1>,1|N<3>}	H(NC[5]H)	120.4358	2.838	6	119.2091	5.983	14	119.2793	4.456	39	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]H)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]H)(N[5]N[5]H)(NHH){2|H<1>}	H(NC[5]H)	118.8310	1.570	4	119.2091	5.983	14	119.2793	4.456	39	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[6]N[5])(N[5]C[5]H)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[6]N[5])(N[5]C[5]H)(NHH){2|H<1>,2|N<3>}	H(NC[5]H)	117.1280	2.908	4	117.1280	8.456	4	119.2793	4.456	39	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]N[5]C)(N[5]C[5]H)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]N[5]C)(N[5]C[5]H)(NHH){2|H<1>}	H(NC[5]H)	119.9872	0.048	5	119.9872	0.002	5	119.2793	4.456	39	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]N[5]N)(N[5]C[5]O)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]N[5]N)(N[5]C[5]O)(NHH){1|C<3>,2|H<1>}	H(NC[5]H)	120.0065	0.019	2	120.0065	0.000	2	119.2793	4.456	39	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5,5]-3:C[5]-3:N-3:	N-3:	N(C[5]N[5,5]C[5])(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5,5]C)(NHH)	H(NC[5]H)	N(C[5]N[5,5]C[5])(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5,5]C)(NHH){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	H(NC[5]H)	118.5630	1.130	2	118.5630	1.277	2	119.6112	4.818	4	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5,5]-3:C[5]-3:N-3:	N-3:	N(C[5]N[5,5]C[5])(H)2	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]C)(NHH)	H(NC[5]H)	N(C[5]N[5,5]C[5])(H)2	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]C)(NHH){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	H(NC[5]H)	120.6595	2.963	2	120.6595	8.782	2	119.6112	4.818	4	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5,5a]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5,5a]N[5])(H)2	C[5](N[5,5a]C[5,5a]N[5a])(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5,5a]N[5])(H)2	C[5](N[5,5a]C[5,5a]N[5a])(N[5]N[5]H)(NHH){1|C<3>,1|N<3>}	H(NC[5]H)	119.9830	0.006	2	119.9830	0.000	2	119.9830	0.000	2	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5,6]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5,6]N[5])(H)2	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5,6]N[5])(H)2	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]H)(NHH){2|C<4>,5|H<1>}	H(NC[5]H)	118.0930	3.528	2	118.0930	12.450	2	119.0545	5.383	4	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5,6]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5,6]N[5])(H)2	C[5](N[5,6]C[5,6]N[6])(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5,6]N[5])(H)2	C[5](N[5,6]C[5,6]N[6])(N[5]N[5]H)(NHH){1|C<3>,1|N<2>}	H(NC[5]H)	120.0160	0.007	2	120.0160	0.000	2	119.0545	5.383	4	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5,6a]-3:C[5]-3:N-3:	N-3:	N(C[5]N[5,6a]C[5])(H)2	C[5](N[5,6a]N[5,6a]C[6a])(C[5]C[5]C)(NHH)	H(NC[5]H)	N(C[5]N[5,6a]C[5])(H)2	C[5](N[5,6a]N[5,6a]C[6a])(C[5]C[5]C)(NHH){1|H<1>,1|O<1>,3|C<3>}	H(NC[5]H)	120.0040	0.023	2	120.0040	0.001	2	120.0040	0.001	2	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(NHH){1|O<1>,2|C<3>,2|H<1>}	H(NC[5]H)	119.9930	0.018	2	119.9930	0.000	2	119.9147	0.572	18	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](N[5]N[5]Cu)(C[5]C[5]H)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](N[5]N[5]Cu)(C[5]C[5]H)(NHH){1|C<3>,1|H<1>}	H(NC[5]H)	120.0215	0.006	2	120.0215	0.000	2	119.9147	0.572	18	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](N[5]N[5]Zn)(C[5]C[5]C)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](N[5]N[5]Zn)(C[5]C[5]C)(NHH){1|C<4>,1|H<1>}	H(NC[5]H)	119.1725	2.829	2	119.5883	2.899	4	119.9147	0.572	18	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](N[5]N[5]Zn)(C[5]C[5]C)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](N[5]N[5]Zn)(C[5]C[5]C)(NHH){1|Zn<4>,1|C<4>}	H(NC[5]H)	120.0040	0.042	2	119.5883	2.899	4	119.9147	0.572	18	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](N[5]N[5]Zn)(C[5]C[5]H)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](N[5]N[5]Zn)(C[5]C[5]H)(NHH){1|C<3>,1|H<1>}	H(NC[5]H)	120.0310	0.066	6	120.0310	0.004	6	119.9147	0.572	18	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](N[5]O[5]Zn)(C[5]C[5]H)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](N[5]O[5]Zn)(C[5]C[5]H)(NHH){1|C<4>}	H(NC[5]H)	119.9740	0.386	4	119.9740	0.149	4	119.9147	0.572	18	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5,5]H)(N[5]C[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5,5]H)(N[5]C[5]H)(NHH){2|C<4>,2|H<1>}	H(NC[5]H)	118.6860	2.454	2	118.6860	6.020	2	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5,5]H)2(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5,5]H)2(NHH){2|H<1>,2|N<3>}	H(NC[5]H)	119.9955	0.021	2	119.9955	0.000	2	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5,6a]H)2(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5,6a]H)2(NHH){2|C<3>}	H(NC[5]H)	119.9220	2.144	40	119.9220	4.596	40	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]C)(N[5]C[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]C)(N[5]C[5]H)(NHH){1|C<4>,3|H<1>}	H(NC[5]H)	117.3880	2.937	2	119.5408	5.594	44	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]C)(N[5]C[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]C)(N[5]C[5]H)(NHH){1|O<1>,2|H<1>}	H(NC[5]H)	119.6256	2.385	40	119.5408	5.594	44	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]C)(N[5]C[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]C)(N[5]C[5]H)(NHH){4|H<1>}	H(NC[5]H)	119.9975	0.005	2	119.5408	5.594	44	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]Fe)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]Fe)(N[5]N[5]H)(NHH){1|C<3>}	H(NC[5]H)	121.7897	1.623	4	121.7897	2.633	4	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)(N[5]N[5]H)(NHH){1|C<3>}	H(NC[5]H)	120.9113	2.256	18	119.3296	5.607	82	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)(N[5]N[5]H)(NHH){1|C<4>}	H(NC[5]H)	117.8472	2.289	6	119.3296	5.607	82	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)(N[5]N[5]H)(NHH){1|Co<6>,1|N<3>}	H(NC[5]H)	119.2965	3.149	2	119.3296	5.607	82	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)(N[5]N[5]H)(NHH){1|H<1>,1|N<3>}	H(NC[5]H)	120.0450	1.469	4	119.3296	5.607	82	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)(N[5]N[5]H)(NHH){1|H<1>}	H(NC[5]H)	118.8600	1.916	34	119.3296	5.607	82	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)(N[5]N[5]H)(NHH){1|N<3>}	H(NC[5]H)	118.9737	2.806	18	119.3296	5.607	82	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)2(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)2(NHH){1|C<4>,1|H<1>,1|O<1>}	H(NC[5]H)	118.1830	2.451	2	118.4600	4.278	18	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)2(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)2(NHH){2|H<1>}	H(NC[5]H)	118.9777	1.763	14	118.4600	4.278	18	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)2(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)2(NHH){4|H<1>}	H(NC[5]H)	115.1130	0.040	2	118.4600	4.278	18	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]N)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]N)(N[5]N[5]H)(NHH){1|C<3>}	H(NC[5]H)	119.2496	1.861	77	119.2693	3.298	99	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]N)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]N)(N[5]N[5]H)(NHH){1|H<1>}	H(NC[5]H)	119.5967	1.577	16	119.2693	3.298	99	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]N)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]N)(N[5]N[5]H)(NHH){1|N<3>}	H(NC[5]H)	118.6482	1.932	6	119.2693	3.298	99	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]Ni)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]Ni)(N[5]N[5]H)(NHH){1|C<4>}	H(NC[5]H)	118.7935	5.600	2	118.7935	31.355	2	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]Pt)(N[5]C[5]C)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]Pt)(N[5]C[5]C)(NHH){1|O<1>,2|H<1>}	H(NC[5]H)	119.9995	0.015	2	119.9995	0.000	2	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]Zn)(N[5]C[5]C)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]Zn)(N[5]C[5]C)(NHH){1|O<1>,2|H<1>}	H(NC[5]H)	120.3796	1.971	16	120.3796	3.885	16	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5a]N[5])(N[5]C[5]N)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5a]N[5])(N[5]C[5]N)(NHH){1|N<3>,2|N<2>}	H(NC[5]H)	119.9545	0.295	2	119.9545	0.087	2	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[6a]N[5])(N[5]C[5]C)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[6a]N[5])(N[5]C[5]C)(NHH){1|N<2>,2|C<3>}	H(NC[5]H)	121.8685	4.716	2	121.8685	22.238	2	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[6a]N[5])(N[5]C[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[6a]N[5])(N[5]C[5]H)(NHH){1|N<3>,2|C<3>}	H(NC[5]H)	120.0205	0.024	4	120.0205	0.001	4	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]C)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]C)(N[5]N[5]H)(NHH)	H(NC[5]H)	118.3555	1.449	2	118.3555	2.099	2	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]C)(N[5]N[5]N)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]C)(N[5]N[5]N)(NHH)	H(NC[5]H)	120.7728	3.383	9	120.7728	11.441	9	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]C)2(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]C)2(NHH)	H(NC[5]H)	119.9935	0.016	2	119.9935	0.000	2	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]Cd)(N[5]N[5]N)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]Cd)(N[5]N[5]N)(NHH)	H(NC[5]H)	120.4687	3.002	6	120.4687	9.014	6	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]Co)(N[5]C[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]Co)(N[5]C[5]H)(NHH){1|H<1>,1|N<3>}	H(NC[5]H)	120.9190	4.756	2	120.9190	22.620	2	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]Co)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]Co)(N[5]N[5]H)(NHH)	H(NC[5]H)	119.9980	0.028	2	119.9980	0.001	2	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]Cu)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]Cu)(N[5]N[5]H)(NHH)	H(NC[5]H)	120.0105	0.009	2	120.0105	0.000	2	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]H)(N[5]N[5]N)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]H)(N[5]N[5]N)(NHH)	H(NC[5]H)	118.1902	2.583	12	118.1902	6.671	12	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]H)2(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]H)2(NHH)	H(NC[5]H)	119.5626	0.836	8	119.5626	0.698	8	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]Zn)(N[5]C[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]Zn)(N[5]C[5]H)(NHH){1|Zn<6>,1|H<1>}	H(NC[5]H)	120.0110	0.030	2	120.0110	0.001	2	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]Zn)(N[5]C[5]N)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]Zn)(N[5]C[5]N)(NHH){1|H<1>}	H(NC[5]H)	114.9780	4.046	2	114.9780	16.371	2	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]Zn)(N[5]N[5]N)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]N[5]Zn)(N[5]N[5]N)(NHH)	H(NC[5]H)	120.3930	0.033	2	120.3930	0.001	2	119.4795	4.952	370	119.4610	5.069	459	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	3:4:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:C[5]-4:N-3:	N-3:	N(C[5]C[5]2)(H)2	C[5](C[5]C[4]C[5])(C[5]C[5]HH)(NHH)	H(NC[5]H)	N(C[5]C[5]2)(H)2	C[5](C[5]C[4]C[5])(C[5]C[5]HH)(NHH){2|S<2>,4|H<1>}	H(NC[5]H)	119.6025	0.507	4	119.6025	0.257	4	119.6025	0.257	4	119.6025	0.257	4	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	4:2:3:	3:	C[5]-3:H-1:H-1:	C[5,6]-4:N[5]-2:N-3:	N-3:	N(C[5]C[5,6]N[5])(H)2	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5])(NHH)	H(NC[5]H)	N(C[5]C[5,6]N[5])(H)2	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5])(NHH){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	H(NC[5]H)	119.4865	3.119	2	119.4865	9.728	2	119.8307	2.017	6	119.7398	3.872	16	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	4:2:3:	3:	C[5]-3:H-1:H-1:	C[5,6]-4:N[5]-2:N-3:	N-3:	N(C[5]C[5,6]N[5])(H)2	C[5](C[5,6]N[5a,6]C[5,6]N[5])(N[5]C[5])(NHH)	H(NC[5]H)	N(C[5]C[5,6]N[5])(H)2	C[5](C[5,6]N[5a,6]C[5,6]N[5])(N[5]C[5])(NHH){1|N<3>,1|O<2>,3|C<3>}	H(NC[5]H)	120.0027	0.027	4	120.0027	0.001	4	119.8307	2.017	6	119.7398	3.872	16	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	4:2:3:	3:	C[5]-3:H-1:H-1:	C[5]-4:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[6a]C[5]C)(N[5]C[5])(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[6a]C[5]C)(N[5]C[5])(NHH){1|C<2>,1|S<2>,2|C<3>}	H(NC[5]H)	119.5238	2.312	8	119.5238	5.343	8	119.6853	5.324	10	119.7398	3.872	16	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	4:2:3:	3:	C[5]-3:H-1:H-1:	C[5]-4:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[6a]N[5]H)(N[5]S[5])(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[6a]N[5]H)(N[5]S[5])(NHH){1|H<1>,2|C<3>,2|O<1>}	H(NC[5]H)	120.3315	3.077	2	120.3315	9.466	2	119.6853	5.324	10	119.7398	3.872	16	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	4:3:3:	3:	C[5]-3:H-1:H-1:	C[3,5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[3,5]C[5])(H)2	C[5](C[3,5]N[3,5]C[3]C)(C[5]C[5]C)(NHH)	H(NC[5]H)	N(C[5]C[3,5]C[5])(H)2	C[5](C[3,5]N[3,5]C[3]C)(C[5]C[5]C)(NHH){2|C<3>,2|H<1>}	H(NC[5]H)	122.6145	1.191	2	122.6145	1.420	2	122.6145	1.420	2	119.9433	3.417	40	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	4:3:3:	3:	C[5]-3:H-1:H-1:	C[5,5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5]3)(C[5]C[5,5]C)(NHH)	H(NC[5]H)	N(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5]3)(C[5]C[5,5]C)(NHH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>}	H(NC[5]H)	120.0045	0.150	4	120.0045	0.022	4	120.0045	0.022	4	119.9433	3.417	40	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	4:3:3:	3:	C[5]-3:H-1:H-1:	C[5,6]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]C)(NHH)	H(NC[5]H)	N(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]C)(NHH){1|C<4>,2|H<1>,3|C<3>}	H(NC[5]H)	119.9680	0.014	2	119.9680	0.000	2	119.9680	0.000	2	119.9433	3.417	40	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	4:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(H)2	C[5](C[5]C[5,5]CC)(C[5]C[5,5]C)(NHH)	H(NC[5]H)	N(C[5]C[5]2)(H)2	C[5](C[5]C[5,5]CC)(C[5]C[5,5]C)(NHH){4|C<3>}	H(NC[5]H)	121.7020	2.312	2	121.7020	5.346	2	119.7671	3.757	32	119.9433	3.417	40	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	4:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(NHH)	H(NC[5]H)	N(C[5]C[5]2)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(NHH){1|C<3>,3|H<1>}	H(NC[5]H)	120.1114	1.200	17	120.1114	1.439	17	119.7671	3.757	32	119.9433	3.417	40	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	4:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(H)2	C[5](C[5]C[5]CC)(C[5]O[5]C)(NHH)	H(NC[5]H)	N(C[5]C[5]2)(H)2	C[5](C[5]C[5]CC)(C[5]O[5]C)(NHH){1|C<3>,1|H<1>}	H(NC[5]H)	120.0140	0.023	2	120.0140	0.001	2	119.7671	3.757	32	119.9433	3.417	40	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	4:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(NHH)	H(NC[5]H)	N(C[5]C[5]2)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(NHH){4|H<1>}	H(NC[5]H)	118.5847	2.868	9	118.5847	8.226	9	119.7671	3.757	32	119.9433	3.417	40	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:1:1:	4:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(NHH)	H(NC[5]H)	N(C[5]C[5]2)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(NHH){1|O<1>,2|H<1>}	H(NC[5]H)	119.9800	0.013	2	119.9800	0.000	2	119.7671	3.757	32	119.9433	3.417	40	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:2:1:	2:2:3:	3:	C[5]-3:N-2:H-1:	N[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(NC)(H)	C[5](N[5]N[5])2(NHN)	H(NC[5]N)	N(C[5]N[5]2)(NC)(H)	C[5](N[5]N[5])2(NHN)	H(NC[5]N)	119.7660	0.000	1	119.7660	0.000	1	119.7660	0.000	1	120.2230	0.418	2	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:2:1:	2:2:3:	3:	C[5]-3:N-2:H-1:	S[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(NC)(H)	C[5](S[5]Ga[5,5])(N[5]N[5])(NHN)	H(NC[5]N)	N(C[5]N[5]S[5])(NC)(H)	C[5](S[5]Ga[5,5])(N[5]N[5])(NHN){1|C<3>,1|N<3>,1|S<2>}	H(NC[5]N)	120.6800	0.000	1	120.6800	0.000	1	120.6800	0.000	1	120.2230	0.418	2	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:2:1:	3:2:3:	3:	C[5]-3:N-2:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(NC)(H)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHN)	H(NC[5]N)	N(C[5]N[5]S[5])(NC)(H)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHN){2|C<3>}	H(NC[5]N)	121.3290	3.108	2	121.3290	9.662	2	119.9910	13.000	4	119.9910	13.000	4	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:2:1:	3:2:3:	3:	C[5]-3:N-2:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(NC)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NHN)	H(NC[5]N)	N(C[5]N[5]S[5])(NC)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NHN){1|C<3>,1|H<1>}	H(NC[5]N)	121.9830	0.000	1	121.9830	0.000	1	119.9910	13.000	4	119.9910	13.000	4	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:2:1:	3:2:3:	3:	C[5]-3:N-2:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(NC)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NHN)	H(NC[5]N)	N(C[5]N[5]S[5])(NC)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NHN){1|H<1>,3|C<3>}	H(NC[5]N)	115.3230	0.000	1	115.3230	0.000	1	119.9910	13.000	4	119.9910	13.000	4	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:2:1:	3:3:3:	3:	C[5]-3:N-2:H-1:	C[5,6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5])(NC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHN)	H(NC[5]N)	N(C[5]C[5,6a]C[5])(NC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHN){1|H<1>,1|O<1>,2|C<3>}	H(NC[5]N)	119.5020	0.000	1	119.5020	0.000	1	119.5020	0.000	1	120.6886	0.721	5	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:2:1:	3:3:3:	3:	C[5]-3:N-2:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(NC)(H)	C[5](N[5]C[5]C)2(NHN)	H(NC[5]N)	N(C[5]N[5]2)(NC)(H)	C[5](N[5]C[5]C)2(NHN){4|H<1>}	H(NC[5]N)	120.4080	0.000	1	120.4080	0.000	1	120.9853	0.375	4	120.6886	0.721	5	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:2:1:	3:3:3:	3:	C[5]-3:N-2:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(NC)(H)	C[5](N[5]C[5]N)(N[5]N[5]H)(NHN)	H(NC[5]N)	N(C[5]N[5]2)(NC)(H)	C[5](N[5]C[5]N)(N[5]N[5]H)(NHN){1|H<1>}	H(NC[5]N)	121.1777	0.584	3	121.1777	0.341	3	120.9853	0.375	4	120.6886	0.721	5	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:2:1:	4:2:3:	3:	C[5]-3:N-2:H-1:	C[5]-4:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(NC)(H)	C[5](C[5]C[5]CC)(N[5]N[5])(NHN)	H(NC[5]N)	N(C[5]C[5]N[5])(NC)(H)	C[5](C[5]C[5]CC)(N[5]N[5])(NHN){1|H<1>,1|O<1>}	H(NC[5]N)	122.0660	0.000	1	122.0660	0.000	1	122.0660	0.000	1	122.0660	0.000	1	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	2:2:3:	3:	C[5]-3:C-3:H-1:	N[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(CNN)(H)	C[5](N[5]N[5])2(NCH)	H(NC[5]C)	N(C[5]N[5]2)(CNN)(H)	C[5](N[5]N[5])2(NCH)	H(NC[5]C)	117.4770	0.088	2	117.4770	0.008	2	117.4770	0.008	2	115.9559	2.974	43	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	2:2:3:	3:	C[5]-3:C-3:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]N[5])(S[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]N[5])(S[5]C[5])(NCH){1|C<3>,2|C<4>}	H(NC[5]C)	116.9963	2.672	3	117.1840	2.484	10	117.2680	2.314	11	115.9559	2.974	43	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	2:2:3:	3:	C[5]-3:C-3:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]N[5])(S[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]N[5])(S[5]C[5])(NCH){1|C<4>,2|C<3>}	H(NC[5]C)	117.4783	0.658	3	117.1840	2.484	10	117.2680	2.314	11	115.9559	2.974	43	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	2:2:3:	3:	C[5]-3:C-3:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]N[5])(S[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]N[5])(S[5]C[5])(NCH){1|H<1>,2|C<3>}	H(NC[5]C)	117.8577	0.066	3	117.1840	2.484	10	117.2680	2.314	11	115.9559	2.974	43	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	2:2:3:	3:	C[5]-3:C-3:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]N[5])(S[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]N[5])(S[5]C[5])(NCH){1|Ru<10>,1|S<5>}	H(NC[5]C)	114.8430	0.000	1	117.1840	2.484	10	117.2680	2.314	11	115.9559	2.974	43	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	2:2:3:	3:	C[5]-3:C-3:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(CNO)(H)	C[5](N[5]N[5])(S[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]S[5])(CNO)(H)	C[5](N[5]N[5])(S[5]C[5])(NCH){1|H<1>,1|S<1>}	H(NC[5]C)	118.1080	0.000	1	118.1080	0.000	1	117.2680	2.314	11	115.9559	2.974	43	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	2:2:3:	3:	C[5]-3:C-3:H-1:	S[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(CCO)(H)	C[5](S[5]C[5,6])(N[5]N[5])(NCH)	H(NC[5]C)	N(C[5]N[5]S[5])(CCO)(H)	C[5](S[5]C[5,6])(N[5]N[5])(NCH){1|C<3>,2|C<4>}	H(NC[5]C)	115.9843	2.352	7	115.4197	7.293	8	115.4197	7.293	8	115.9559	2.974	43	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	2:2:3:	3:	C[5]-3:C-3:H-1:	S[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(CCO)(H)	C[5](S[5]C[5,6])(N[5]N[5])(NCH)	H(NC[5]C)	N(C[5]N[5]S[5])(CCO)(H)	C[5](S[5]C[5,6])(N[5]N[5])(NCH){1|C<4>,2|C<3>}	H(NC[5]C)	111.4680	0.000	1	115.4197	7.293	8	115.4197	7.293	8	115.9559	2.974	43	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	2:2:3:	3:	C[5]-3:C[6a]-3:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](N[5]C[5])(S[5]C[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](N[5]C[5])(S[5]C[5])(NC[6a]H){1|C<3>,2|H<1>}	H(NC[6a]C[5])	115.8625	0.119	4	116.0195	0.333	8	115.8780	0.541	13	115.9559	2.974	43	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	2:2:3:	3:	C[5]-3:C[6a]-3:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](N[5]C[5])(S[5]C[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](N[5]C[5])(S[5]C[5])(NC[6a]H){1|O<1>,2|H<1>}	H(NC[6a]C[5])	115.7837	0.347	3	116.0195	0.333	8	115.8780	0.541	13	115.9559	2.974	43	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	2:2:3:	3:	C[5]-3:C[6a]-3:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](N[5]C[5])(S[5]C[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](N[5]C[5])(S[5]C[5])(NC[6a]H){4|H<1>}	H(NC[6a]C[5])	117.3550	0.000	1	116.0195	0.333	8	115.8780	0.541	13	115.9559	2.974	43	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	2:2:3:	3:	C[5]-3:C[6a]-3:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](N[5]C[5])(S[5]S[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](N[5]C[5])(S[5]S[5])(NC[6a]H){1|N<3>}	H(NC[6a]C[5])	115.7500	0.000	1	115.7500	0.000	1	115.8780	0.541	13	115.9559	2.974	43	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	2:2:3:	3:	C[5]-3:C[6a]-3:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](N[5]N[5])(S[5]C[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](N[5]N[5])(S[5]C[5])(NC[6a]H){1|C<3>,2|C<4>}	H(NC[6a]C[5])	116.2470	0.000	1	116.0273	0.906	3	115.8780	0.541	13	115.9559	2.974	43	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	2:2:3:	3:	C[5]-3:C[6a]-3:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](N[5]N[5])(S[5]C[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](N[5]N[5])(S[5]C[5])(NC[6a]H){1|C<4>,1|H<1>}	H(NC[6a]C[5])	115.9175	1.319	2	116.0273	0.906	3	115.8780	0.541	13	115.9559	2.974	43	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	2:2:3:	3:	C[5]-3:C[6a]-3:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](N[5]S[5])(S[5]C[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](N[5]S[5])(S[5]C[5])(NC[6a]H){1|C<3>}	H(NC[6a]C[5])	114.4260	0.000	1	114.4260	0.000	1	115.8780	0.541	13	115.9559	2.974	43	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	2:2:3:	3:	C[5]-3:C[6a]-3:H-1:	S[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](S[5]Ga[3x5])(N[5]N[5,5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](S[5]Ga[3x5])(N[5]N[5,5])(NC[6a]H){1|C<3>,1|S<2>,2|N<3>}	H(NC[6a]C[5])	114.7680	0.000	1	114.7680	0.000	1	114.6033	0.229	9	115.9559	2.974	43	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	2:2:3:	3:	C[5]-3:C[6a]-3:H-1:	S[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](S[5]Ga[3x5])(N[5]N[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](S[5]Ga[3x5])(N[5]N[5])(NC[6a]H){1|C<3>,1|S<2>,2|N<3>}	H(NC[6a]C[5])	115.1530	0.000	1	115.1530	0.000	1	114.6033	0.229	9	115.9559	2.974	43	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	2:2:3:	3:	C[5]-3:C[6a]-3:H-1:	S[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](S[5]Ga[4x5])(N[5]N[5,5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](S[5]Ga[4x5])(N[5]N[5,5])(NC[6a]H){1|C<3>,1|S<2>,3|N<3>}	H(NC[6a]C[5])	114.5270	0.670	2	114.5270	0.449	2	114.6033	0.229	9	115.9559	2.974	43	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	2:2:3:	3:	C[5]-3:C[6a]-3:H-1:	S[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](S[5]In[4x5])(N[5]N[5,5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](S[5]In[4x5])(N[5]N[5,5])(NC[6a]H){1|C<3>,1|S<2>,3|N<3>}	H(NC[6a]C[5])	114.2850	0.208	4	114.2850	0.043	4	114.6033	0.229	9	115.9559	2.974	43	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	2:2:3:	3:	C[5]-3:C[6a]-3:H-1:	S[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](S[5]In[5,5])(N[5]N[5,5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](S[5]In[5,5])(N[5]N[5,5])(NC[6a]H){2|Cl<1>,1|C<3>,1|N<3>,1|O<2>}	H(NC[6a]C[5])	115.3150	0.000	1	115.3150	0.000	1	114.6033	0.229	9	115.9559	2.974	43	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(CCO)(H)	C[5](C[5]C[5]2)(N[5]N[5])(NCH)	H(NC[5]C)	N(C[5]C[5]N[5])(CCO)(H)	C[5](C[5]C[5]2)(N[5]N[5])(NCH){1|C<4>,1|S<2>,2|C<3>}	H(NC[5]C)	114.7810	0.000	1	114.7810	0.000	1	114.7810	0.000	1	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C-3:H-1:	C[5]-3:O[5]-2:N-3:	N-3:	N(C[5]C[5]O[5])(CC[6a]O)(H)	C[5](C[5]N[5]B)(O[5]N[5])(NCH)	H(NC[5]C)	N(C[5]C[5]O[5])(CC[6a]O)(H)	C[5](C[5]N[5]B)(O[5]N[5])(NCH){1|C<3>}	H(NC[5]C)	116.7885	1.083	2	116.7885	1.172	2	116.7885	1.172	2	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C-3:H-1:	C[5]-3:Se[5]-2:N-3:	N-3:	N(C[5]Se[5]C[5])(CC[6a]O)(H)	C[5](C[5]C[5,6]C)(Se[5]C[5,6])(NCH)	H(NC[5]C)	N(C[5]Se[5]C[5])(CC[6a]O)(H)	C[5](C[5]C[5,6]C)(Se[5]C[5,6])(NCH){2|C<4>}	H(NC[5]C)	110.8980	0.000	1	110.8980	0.000	1	110.8980	0.000	1	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(CCO)(H)	C[5](N[5]N[5]Cd)(N[5]N[5])(NCH)	H(NC[5]C)	N(C[5]N[5]2)(CCO)(H)	C[5](N[5]N[5]Cd)(N[5]N[5])(NCH){1|Cd<6>}	H(NC[5]C)	117.0210	0.921	3	117.0210	0.849	3	116.4106	9.880	5	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(CC[6a]O)(H)	C[5](N[5]N[5]Cd)(N[5]N[5])(NCH)	H(NC[5]C)	N(C[5]N[5]2)(CC[6a]O)(H)	C[5](N[5]N[5]Cd)(N[5]N[5])(NCH){1|Cd<6>}	H(NC[5]C)	111.3100	0.000	1	111.3100	0.000	1	116.4106	9.880	5	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(COO)(H)	C[5](N[5]C[5,6]C)(N[5]C[5,6])(NCH)	H(NC[5]C)	N(C[5]N[5]2)(COO)(H)	C[5](N[5]C[5,6]C)(N[5]C[5,6])(NCH){1|C<3>,1|C<4>,1|H<1>}	H(NC[5]C)	119.6800	0.000	1	119.6800	0.000	1	116.4106	9.880	5	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]N[5]Ru)(S[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]N[5]Ru)(S[5]C[5])(NCH){1|S<4>}	H(NC[5]C)	118.2555	0.035	2	118.2555	0.001	2	115.8899	10.022	23	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(CC[6]O)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]S[5])(CC[6]O)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NCH){1|C<4>,1|H<1>}	H(NC[5]C)	117.5020	0.000	1	117.5020	0.000	1	115.8899	10.022	23	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(CNN)(H)	C[5](N[5]C[5,6a]Ru)(S[5]C[5,6a])(NCH)	H(NC[5]C)	N(C[5]N[5]S[5])(CNN)(H)	C[5](N[5]C[5,6a]Ru)(S[5]C[5,6a])(NCH){2|C<3>}	H(NC[5]C)	117.2970	0.000	1	117.2970	0.000	1	115.8899	10.022	23	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(CNO)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]S[5])(CNO)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NCH){1|C<4>,1|H<1>}	H(NC[5]C)	116.7265	4.050	2	117.6413	10.710	3	115.8899	10.022	23	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(CNO)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]S[5])(CNO)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NCH){2|H<1>}	H(NC[5]C)	119.4710	0.000	1	117.6413	10.710	3	115.8899	10.022	23	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(CNS)(H)	C[5](N[5]C[5,6a]Ru)(S[5]C[5,6a])(NCH)	H(NC[5]C)	N(C[5]N[5]S[5])(CNS)(H)	C[5](N[5]C[5,6a]Ru)(S[5]C[5,6a])(NCH){2|C<3>}	H(NC[5]C)	114.9520	0.000	1	114.9520	0.000	1	115.8899	10.022	23	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(CNS)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]S[5])(CNS)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NCH){1|C<4>,1|H<1>}	H(NC[5]C)	114.8204	3.383	14	115.0854	11.679	15	115.8899	10.022	23	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(CNS)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]S[5])(CNS)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NCH){1|C<4>}	H(NC[5]C)	118.7950	0.000	1	115.0854	11.679	15	115.8899	10.022	23	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C[5a]-3:H-1:	C[5,6a]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5,6a]N[5])(C[5a]C[5a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(NC[5a]H)	H(NC[5a]C[5])	N(C[5]C[5,6a]N[5])(C[5a]C[5a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(NC[5a]H){1|H<1>,2|C<3>,2|O<1>}	H(NC[5a]C[5])	118.3610	0.390	2	118.3610	0.152	2	118.3610	0.152	2	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C[6a]-3:H-1:	C[5,6a]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(NC[6a]H){1|H<1>,1|N<2>,2|C<3>}	H(NC[6a]C[5])	115.7875	1.566	2	115.7875	2.453	2	116.2387	2.116	4	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C[6a]-3:H-1:	C[5,6a]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(NC[6a]H){1|H<1>,2|C<3>,2|O<1>}	H(NC[6a]C[5])	116.6900	1.755	2	116.6900	3.080	2	116.2387	2.116	4	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C[6a]-3:H-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5,6a]N)(N[5]C[5,6a])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5,6a]N)(N[5]C[5,6a])(NC[6a]H){2|C<3>}	H(NC[6a]C[5])	115.3690	0.000	1	115.3690	0.000	1	116.4218	2.416	5	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C[6a]-3:H-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5]H)(N[5]C[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5]H)(N[5]C[5])(NC[6a]H){1|C<3>,1|H<1>}	H(NC[6a]C[5])	116.6850	1.661	4	116.6850	2.759	4	116.4218	2.416	5	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C[6a]-3:H-1:	C[5]-3:O[5]-2:N-3:	N-3:	N(C[5]C[5]O[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5]C)(O[5]C[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]C[5]O[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5]C)(O[5]C[5])(NC[6a]H){1|O<1>,2|H<1>}	H(NC[6a]C[5])	114.7130	2.901	2	114.7130	8.413	2	115.6400	6.785	3	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C[6a]-3:H-1:	C[5]-3:O[5]-2:N-3:	N-3:	N(C[5]C[5]O[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[6a]C[5])(O[5]B[5,5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]C[5]O[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[6a]C[5])(O[5]B[5,5])(NC[6a]H){2|O<2>,3|C<3>}	H(NC[6a]C[5])	117.4940	0.000	1	117.4940	0.000	1	115.6400	6.785	3	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C[6a]-3:H-1:	C[5]-3:S[5]-2:N-3:	N-3:	N(C[5]C[5]S[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5]C)(S[5]C[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]C[5]S[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5]C)(S[5]C[5])(NC[6a]H){4|H<1>}	H(NC[6a]C[5])	117.3300	0.000	1	117.3300	0.000	1	117.7017	0.185	3	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C[6a]-3:H-1:	C[5]-3:S[5]-2:N-3:	N-3:	N(C[5]C[5]S[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5]C)(S[5]S[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]C[5]S[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5]C)(S[5]S[5])(NC[6a]H){1|N<2>}	H(NC[6a]C[5])	117.8875	0.404	2	117.8875	0.163	2	117.7017	0.185	3	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C[6a]-3:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a]H){1|C<4>,1|H<1>}	H(NC[6a]C[5])	119.0430	0.000	1	119.0430	0.000	1	120.1483	1.226	4	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C[6a]-3:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5,5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5,5])(NC[6a]H){1|O<1>,2|C<3>,2|C<4>}	H(NC[6a]C[5])	120.5060	0.000	1	120.5060	0.000	1	120.1483	1.226	4	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C[6a]-3:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6a]H){1|H<1>,3|C<3>}	H(NC[6a]C[5])	121.5340	0.000	1	120.5220	2.048	2	120.1483	1.226	4	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:C[6a]-3:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]N[5]S[5])(C[6a]C[6a]2)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6a]H){2|C<3>,4|H<1>}	H(NC[6a]C[5])	119.5100	0.000	1	120.5220	2.048	2	120.1483	1.226	4	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:N-3:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(NHH)(H)	C[5](N[5]C[5]N)(N[5]N[5])(NHN)	H(NC[5]N)	N(C[5]N[5]2)(NHH)(H)	C[5](N[5]C[5]N)(N[5]N[5])(NHN){2|H<1>}	H(NC[5]N)	122.5330	0.000	1	122.5330	0.000	1	122.5330	0.000	1	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:N-3:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(NHS)(H)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHN)	H(NC[5]N)	N(C[5]N[5]S[5])(NHS)(H)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHN){2|C<3>}	H(NC[5]N)	122.9700	0.000	1	122.9700	0.000	1	122.9700	0.000	1	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5,6a]-3:N[5]-2:N-3:	N-3:	N(C[5a]C[5a,6]N[5a])(C[5]C[5,6a]N[5])(H)	C[5](C[5,6a]N[5,6a]C[6a])(N[5]S[5])(NC[5a]H)	H(NC[5a]C[5])	N(C[5a]C[5a,6]N[5a])(C[5]C[5,6a]N[5])(H)	C[5](C[5,6a]N[5,6a]C[6a])(N[5]S[5])(NC[5a]H){1|H<1>,2|C<3>}	H(NC[5a]C[5])	118.5300	0.000	1	118.5300	0.000	1	118.5300	0.000	1	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5](N[5]N[5]Mg)(N[5]N[5])(NC[5a]H)	H(NC[5a]C[5])	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5](N[5]N[5]Mg)(N[5]N[5])(NC[5a]H){1|Mg<6>}	H(NC[5a]C[5])	114.0430	0.000	1	114.0430	0.000	1	115.1010	2.239	2	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5](N[5]N[5]Zn)(N[5]N[5])(NC[5a]H)	H(NC[5a]C[5])	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5](N[5]N[5]Zn)(N[5]N[5])(NC[5a]H){1|Zn<6>}	H(NC[5a]C[5])	116.1590	0.000	1	116.1590	0.000	1	115.1010	2.239	2	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[6a]C[6a,6a]C[6a])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]H)(N[5]C[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a,6a]C[6a])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]H)(N[5]C[5])(NC[6a]H){1|C<3>,1|H<1>}	H(NC[6a]C[5])	116.2653	1.788	3	116.2653	3.196	3	116.2653	3.196	3	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[6a]-3:C[5]-3:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[6a]C[5a,6a]C[6a])(C[5]N[5]2)(H)	C[5](N[5]C[5]H)(N[5]C[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[5a,6a]C[6a])(C[5]N[5]2)(H)	C[5](N[5]C[5]H)(N[5]C[5])(NC[6a]H){4|H<1>}	H(NC[6a]C[5])	118.8595	0.117	2	118.8595	0.014	2	116.9787	12.757	16	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[6a]-3:C[5]-3:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[5]H)(N[5]C[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[5]H)(N[5]C[5])(NC[6a]H){4|H<1>}	H(NC[6a]C[5])	117.4170	0.000	1	117.4170	0.000	1	116.9787	12.757	16	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[6a]-3:C[5]-3:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[5]N)(N[5]C[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[5]N)(N[5]C[5])(NC[6a]H){1|C<3>,1|O<1>}	H(NC[6a]C[5])	111.2280	0.000	1	111.2280	0.000	1	116.9787	12.757	16	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[6a]-3:C[5]-3:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(N[5]N[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(N[5]N[5])(NC[6a]H){1|H<1>,3|C<3>}	H(NC[6a]C[5])	116.7835	0.090	2	117.1079	13.710	12	116.9787	12.757	16	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[6a]-3:C[5]-3:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(N[5]N[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(N[5]N[5])(NC[6a]H){1|Ir<8>,3|C<3>}	H(NC[6a]C[5])	117.9280	2.079	3	117.1079	13.710	12	116.9787	12.757	16	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[6a]-3:C[5]-3:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(N[5]N[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(N[5]N[5])(NC[6a]H){1|Pd<4>,3|C<3>}	H(NC[6a]C[5])	113.2590	0.000	1	117.1079	13.710	12	116.9787	12.757	16	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[6a]-3:C[5]-3:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(N[5]N[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(N[5]N[5])(NC[6a]H){1|Rh<4>,3|C<3>}	H(NC[6a]C[5])	112.9300	0.000	1	117.1079	13.710	12	116.9787	12.757	16	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[6a]-3:C[5]-3:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(N[5]N[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(N[5]N[5])(NC[6a]H){1|Rh<6>,3|C<3>}	H(NC[6a]C[5])	119.3180	0.000	1	117.1079	13.710	12	116.9787	12.757	16	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[6a]-3:C[5]-3:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(N[5]N[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(N[5]N[5])(NC[6a]H){1|Ru<5>,3|C<3>}	H(NC[6a]C[5])	114.3660	0.000	1	117.1079	13.710	12	116.9787	12.757	16	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[6a]-3:C[5]-3:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(N[5]N[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(N[5]N[5])(NC[6a]H){1|Ru<6>,3|C<3>}	H(NC[6a]C[5])	114.8010	0.000	1	117.1079	13.710	12	116.9787	12.757	16	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[6a]-3:C[5]-3:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(N[5]N[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(N[5]N[5])(NC[6a]H){1|Ru<9>,3|C<3>}	H(NC[6a]C[5])	116.6880	0.000	1	117.1079	13.710	12	116.9787	12.757	16	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[6a]-3:C[5]-3:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(N[5]N[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(N[5]N[5])(NC[6a]H){4|C<3>}	H(NC[6a]C[5])	126.5820	0.000	1	117.1079	13.710	12	116.9787	12.757	16	116.6996	9.107	77	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[3]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[3]C[3]2)(C[5]N[5]2)(H)	C[5](N[5]C[5]C)2(NC[3]H)	H(NC[3]C[5])	N(C[3]C[3]2)(C[5]N[5]2)(H)	C[5](N[5]C[5]C)2(NC[3]H){4|H<1>}	H(NC[3]C[5])	115.6280	0.000	1	115.6280	0.000	1	115.6280	0.000	1	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5]-3:C-3:H-1:	C[5,6a]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5,6a]N[5])(CNO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]N[5])(CNO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(NCH){2|C<3>,3|H<1>}	H(NC[5]C)	118.3740	0.000	1	118.3740	0.000	1	118.3740	0.000	1	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(NCH){1|C<4>,2|C<3>,2|H<1>}	H(NC[5]C)	119.3680	0.000	1	119.3680	0.000	1	116.4849	7.523	8	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CCO)(H)	C[5](C[5]C[5]H)(C[5]C[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CCO)(H)	C[5](C[5]C[5]H)(C[5]C[5]O)(NCH){4|H<1>}	H(NC[5]C)	115.8740	0.000	1	115.8740	0.000	1	116.4849	7.523	8	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CCO)(H)	C[5](C[5]C[5]H)(C[5]O[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CCO)(H)	C[5](C[5]C[5]H)(C[5]O[5]O)(NCH){1|C<3>}	H(NC[5]C)	118.0230	0.000	1	118.0230	0.000	1	116.4849	7.523	8	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CC[6a]O)(H)	C[5](C[5]C[5]H)(C[5]C[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CC[6a]O)(H)	C[5](C[5]C[5]H)(C[5]C[5]O)(NCH){1|O<1>,2|C<4>}	H(NC[5]C)	115.4540	3.524	4	115.4540	12.420	4	116.4849	7.523	8	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CC[6a]O)(H)	C[5](C[5]C[5]H)(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CC[6a]O)(H)	C[5](C[5]C[5]H)(C[5]N[5]O)(NCH){1|C<3>,2|H<1>}	H(NC[5]C)	116.7980	0.000	1	116.7980	0.000	1	116.4849	7.523	8	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]N[5]H)(N[5]N[5]C)(NCH)	H(NC[5]C)	N(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]N[5]H)(N[5]N[5]C)(NCH){1|C<3>}	H(NC[5]C)	120.1490	0.000	1	120.1490	0.000	1	118.8145	0.552	6	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(CNO)(H)	C[5](C[5]C[5]H)(N[5]N[5]H)(NCH)	H(NC[5]C)	N(C[5]C[5]N[5])(CNO)(H)	C[5](C[5]C[5]H)(N[5]N[5]H)(NCH){1|C<4>,1|H<1>}	H(NC[5]C)	118.5476	0.394	5	118.5476	0.155	5	118.8145	0.552	6	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(CNO)(H)	C[5](N[5]C[6a]N[5])(C[5]C[5]H)(NCH)	H(NC[5]C)	N(C[5]C[5]N[5])(CNO)(H)	C[5](N[5]C[6a]N[5])(C[5]C[5]H)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(NC[5]C)	117.8310	0.000	1	117.8310	0.000	1	117.8310	0.000	1	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(CNN)(H)	C[5](N[5]C[5,6a]Co)(N[5]C[5,6a]H)(NCH)	H(NC[5]C)	N(C[5]N[5]2)(CNN)(H)	C[5](N[5]C[5,6a]Co)(N[5]C[5,6a]H)(NCH){2|C<3>}	H(NC[5]C)	117.6310	0.000	1	117.6310	0.000	1	117.2644	2.947	10	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(CNN)(H)	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(NCH)	H(NC[5]C)	N(C[5]N[5]2)(CNN)(H)	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(NCH){2|C<3>}	H(NC[5]C)	116.9440	0.000	1	116.9440	0.000	1	117.2644	2.947	10	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(CNN)(H)	C[5](N[5]C[5,6a]Ru)(N[5]C[5,6a]H)(NCH)	H(NC[5]C)	N(C[5]N[5]2)(CNN)(H)	C[5](N[5]C[5,6a]Ru)(N[5]C[5,6a]H)(NCH){2|C<3>}	H(NC[5]C)	116.9060	0.000	1	116.9060	0.000	1	117.2644	2.947	10	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(CNS)(H)	C[5](N[5]C[5,6a]H)2(NCH)	H(NC[5]C)	N(C[5]N[5]2)(CNS)(H)	C[5](N[5]C[5,6a]H)2(NCH){2|C<3>}	H(NC[5]C)	118.2490	0.000	1	118.2490	0.000	1	117.2644	2.947	10	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(COO)(H)	C[5](N[5]C[5,6a]H)2(NCH)	H(NC[5]C)	N(C[5]N[5]2)(COO)(H)	C[5](N[5]C[5,6a]H)2(NCH){2|C<3>}	H(NC[5]C)	117.5002	2.318	5	117.5002	5.371	5	117.2644	2.947	10	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(COO)(H)	C[5](N[5]C[5]C)2(NCH)	H(NC[5]C)	N(C[5]N[5]2)(COO)(H)	C[5](N[5]C[5]C)2(NCH){2|C<4>}	H(NC[5]C)	115.4130	0.000	1	115.4130	0.000	1	117.2644	2.947	10	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5]-3:C[6]-3:H-1:	C[5,6a]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5,6a]N[5])(C[6]C[6]N[6])(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Zn)(NC[6]H)	H(NC[5]C[6])	N(C[5]C[5,6a]N[5])(C[6]C[6]N[6])(H)	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>}	H(NC[5]C[6])	114.3730	0.000	1	114.3730	0.000	1	114.3730	0.000	1	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NC[6a]H)	H(NC[6a]C[5])	N(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NC[6a]H){1|H<1>,1|O<1>,2|C<3>}	H(NC[6a]C[5])	113.6875	0.910	2	113.6875	0.828	2	114.4173	2.012	3	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(NC[6a]H){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	H(NC[6a]C[5])	115.8770	0.000	1	115.8770	0.000	1	114.4173	2.012	3	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5]-3:C[6a]-3:H-1:	C[5,6a]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(NC[6a]H){3|H<1>,4|C<3>}	H(NC[6a]C[5])	116.2900	0.000	1	116.2900	0.000	1	116.2900	0.000	1	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5]-3:N-3:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(NC[6a]H)(H)	C[5](N[5]C[5]N)(N[5]N[5]H)(NHN)	H(NC[5]N)	N(C[5]N[5]2)(NC[6a]H)(H)	C[5](N[5]C[5]N)(N[5]N[5]H)(NHN){1|H<1>}	H(NC[5]N)	120.9620	0.000	1	120.9620	0.000	1	119.9575	0.601	4	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5]-3:N-3:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(NHH)(H)	C[5](N[5]C[5]N)(N[5]N[5]H)(NHN)	H(NC[5]N)	N(C[5]N[5]2)(NHH)(H)	C[5](N[5]C[5]N)(N[5]N[5]H)(NHN){1|H<1>}	H(NC[5]N)	119.6227	0.478	3	119.6227	0.229	3	119.9575	0.601	4	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5](N[5]N[5]Fe)(N[5]N[5]H)(NC[5a]H)	H(NC[5a]C[5])	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5](N[5]N[5]Fe)(N[5]N[5]H)(NC[5a]H)	H(NC[5a]C[5])	118.0550	0.000	1	118.0550	0.000	1	118.2420	0.159	3	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5](N[5]N[5]Mn)(N[5]N[5]H)(NC[5a]H)	H(NC[5a]C[5])	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5](N[5]N[5]Mn)(N[5]N[5]H)(NC[5a]H)	H(NC[5a]C[5])	117.9710	0.000	1	117.9710	0.000	1	118.2420	0.159	3	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5](N[5]N[5]Zn)(N[5]N[5]H)(NC[5a]H)	H(NC[5a]C[5])	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5](N[5]N[5]Zn)(N[5]N[5]H)(NC[5a]H)	H(NC[5a]C[5])	118.7000	0.000	1	118.7000	0.000	1	118.2420	0.159	3	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,5]C)(C[5]O[5]O)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,5]C)(C[5]O[5]O)(NC[6a]H){2|C<3>}	H(NC[6a]C[5])	112.0235	6.448	2	112.0235	41.578	2	114.3748	6.082	19	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,6a]C[5,6])(C[5]C[5,6a]O)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,6a]C[5,6])(C[5]C[5,6a]O)(NC[6a]H){1|C<4>,4|C<3>}	H(NC[6a]C[5])	113.7820	0.000	1	113.7820	0.000	1	114.3748	6.082	19	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]O)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]O)(NC[6a]H){4|C<3>}	H(NC[6a]C[5])	111.3650	0.677	2	111.3650	0.459	2	114.3748	6.082	19	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,6a]C[5a])(C[5]C[5,6a]N)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,6a]C[5a])(C[5]C[5,6a]N)(NC[6a]H){1|O<2>,3|C<3>}	H(NC[6a]C[5])	115.9540	0.000	1	115.9540	0.000	1	114.3748	6.082	19	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]C)(C[5]C[5]O)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]C)(C[5]C[5]O)(NC[6a]H){1|C<3>,3|H<1>}	H(NC[6a]C[5])	113.1795	1.360	2	113.1795	1.849	2	114.3748	6.082	19	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]C)(C[5]N[5]O)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]C)(C[5]N[5]O)(NC[6a]H){1|C<4>,1|O<1>}	H(NC[6a]C[5])	115.8330	0.000	1	115.8330	0.000	1	114.3748	6.082	19	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]H)(C[5]C[5]O)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]H)(C[5]C[5]O)(NC[6a]H){1|C<3>,1|H<1>,1|O<1>}	H(NC[6a]C[5])	112.5710	0.000	1	112.5710	0.000	1	114.3748	6.082	19	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]H)(C[5]N[5]O)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]H)(C[5]N[5]O)(NC[6a]H){1|C<4>,1|O<1>}	H(NC[6a]C[5])	116.0675	0.806	4	115.7805	0.623	6	114.3748	6.082	19	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]H)(C[5]N[5]O)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]H)(C[5]N[5]O)(NC[6a]H){1|C<4>,2|C<3>}	H(NC[6a]C[5])	115.2065	0.418	2	115.7805	0.623	6	114.3748	6.082	19	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]H)(C[5]N[5]S)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]H)(C[5]N[5]S)(NC[6a]H){1|C<3>,1|O<1>}	H(NC[6a]C[5])	113.9330	0.000	1	113.9330	0.000	1	114.3748	6.082	19	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[6a]C[5])(C[5]N[5]O)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[6a]C[5])(C[5]N[5]O)(NC[6a]H){1|C<4>,1|O<1>,2|C<3>}	H(NC[6a]C[5])	116.3580	0.000	1	116.3580	0.000	1	114.3748	6.082	19	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]Se[5]C)(C[5]N[5]O)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]Se[5]C)(C[5]N[5]O)(NC[6a]H){1|C<4>}	H(NC[6a]C[5])	116.8720	0.000	1	116.8720	0.000	1	114.3748	6.082	19	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[5,6]H)2(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[5,6]H)2(NC[6a]H){2|C<4>,2|H<1>}	H(NC[6a]C[5])	110.9625	1.054	2	110.9625	1.112	2	112.6910	9.519	3	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[5]H)2(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[5]H)2(NC[6a]H){4|H<1>}	H(NC[6a]C[5])	116.1480	0.000	1	116.1480	0.000	1	112.6910	9.519	3	116.2116	7.657	61	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:4:3:	3:	C[5]-3:N-3:H-1:	C[5]-3:C[5]-4:N-3:	N-3:	N(C[5]C[5]2)(NC[6a]H)(H)	C[5](C[5]C[6a]C[5])(C[5]O[5]HH)(NHN)	H(NC[5]N)	N(C[5]C[5]2)(NC[6a]H)(H)	C[5](C[5]C[6a]C[5])(C[5]O[5]HH)(NHN){1|O<1>,2|C<3>}	H(NC[5]N)	121.8170	0.000	1	121.8170	0.000	1	121.8170	0.000	1	116.4422	12.934	5	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	3:4:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-3:C[5]-4:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[6a]C[5])(C[5]O[5]HH)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[6a]C[5])(C[5]O[5]HH)(NC[6a]H){1|O<1>,2|C<3>}	H(NC[6a]C[5])	115.0985	2.282	4	115.0985	5.209	4	115.0985	5.209	4	116.4422	12.934	5	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	4:2:3:	3:	C[5]-3:C[6a]-3:H-1:	C[5,5,6]-4:O[5]-2:N-3:	N-3:	N(C[5]C[5,5,6]O[5])(C[6a]C[6a]2)(H)	C[5](C[5,5,6]C[5,5,6]2H)(O[5]B[5,5])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]C[5,5,6]O[5])(C[6a]C[6a]2)(H)	C[5](C[5,5,6]C[5,5,6]2H)(O[5]B[5,5])(NC[6a]H){2|H<1>,2|O<2>,3|C<4>}	H(NC[6a]C[5])	117.8070	0.000	1	117.8070	0.000	1	117.8070	0.000	1	117.6470	3.932	3	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	4:2:3:	3:	C[5]-3:C[6a]-3:H-1:	C[5]-4:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a])(NC[6a]H)	H(NC[6a]C[5])	N(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a])(NC[6a]H){2|C<3>}	H(NC[6a]C[5])	117.5670	2.797	2	117.5670	7.825	2	117.5670	7.825	2	117.6470	3.932	3	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	4:3:3:	3:	C[5]-3:C-3:H-1:	C[5,5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5,5]C[5])(CCO)(H)	C[5](C[5,5]C[5,5]O[5]O)(C[5]C[5]H)(NCH)	H(NC[5]C)	N(C[5]C[5,5]C[5])(CCO)(H)	C[5](C[5,5]C[5,5]O[5]O)(C[5]C[5]H)(NCH){1|C<4>,1|O<1>,2|C<3>}	H(NC[5]C)	117.8390	0.000	1	117.8390	0.000	1	117.8390	0.000	1	115.6512	9.168	18	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	4:3:3:	3:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CCO)(H)	C[5](C[5]C[5]HO)(C[5]C[5]H)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CCO)(H)	C[5](C[5]C[5]HO)(C[5]C[5]H)(NCH){1|C<4>,1|H<1>,1|O<1>}	H(NC[5]C)	117.2660	0.000	1	117.2660	0.000	1	118.2200	1.820	2	115.6512	9.168	18	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	4:3:3:	3:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(COO)(H)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[6a])(NCH)	H(NC[5]C)	N(C[5]C[5]2)(COO)(H)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[6a])(NCH){6|C<3>}	H(NC[5]C)	119.1740	0.000	1	119.1740	0.000	1	118.2200	1.820	2	115.6512	9.168	18	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	4:3:3:	3:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]Pd)(NCH)	H(NC[5]C)	N(C[5]C[5]N[5])(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]Pd)(NCH){2|C<4>,2|H<1>}	H(NC[5]C)	117.3460	1.498	2	117.3460	2.243	2	114.1463	31.835	3	115.6512	9.168	18	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	4:3:3:	3:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5]HH)(N[5]C[5]Pd)(NCH)	H(NC[5]C)	N(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5]HH)(N[5]C[5]Pd)(NCH){2|C<4>,2|H<1>}	H(NC[5]C)	107.7470	0.000	1	107.7470	0.000	1	114.1463	31.835	3	115.6512	9.168	18	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]As[5]HH)(C[5]P[5]C)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]As[5]HH)(C[5]P[5]C)(NC[6a]H){2|C<3>}	H(NC[6a]C[5])	114.0340	0.000	1	114.0340	0.000	1	115.4170	5.903	12	115.6512	9.168	18	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(NC[6a]H){1|O<1>,2|H<1>}	H(NC[6a]C[5])	115.4035	0.332	2	113.3200	13.078	3	115.4170	5.903	12	115.6512	9.168	18	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(NC[6a]H){4|H<1>}	H(NC[6a]C[5])	109.1530	0.000	1	113.3200	13.078	3	115.4170	5.903	12	115.6512	9.168	18	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(NC[6a]H){1|O<1>,2|H<1>}	H(NC[6a]C[5])	113.7820	0.000	1	113.7820	0.000	1	115.4170	5.903	12	115.6512	9.168	18	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]P)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]P)(NC[6a]H){4|H<1>}	H(NC[6a]C[5])	117.5080	0.267	2	117.5080	0.071	2	115.4170	5.903	12	115.6512	9.168	18	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]N[5]H)(C[5]C[5,5]C)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]N[5]H)(C[5]C[5,5]C)(NC[6a]H){1|H<1>,5|C<3>}	H(NC[6a]C[5])	115.3590	0.000	1	115.3590	0.000	1	115.4170	5.903	12	115.6512	9.168	18	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(NC[6a]H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	H(NC[6a]C[5])	117.4980	0.000	1	117.4980	0.000	1	115.4170	5.903	12	115.6512	9.168	18	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]O[5]CH)(C[5]C[5]Cl)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]O[5]CH)(C[5]C[5]Cl)(NC[6a]H){1|O<1>}	H(NC[6a]C[5])	116.7585	2.019	2	116.7585	4.076	2	115.4170	5.903	12	115.6512	9.168	18	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]O[5]HH)(C[5]C[5]C)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]O[5]HH)(C[5]C[5]C)(NC[6a]H){1|O<1>}	H(NC[6a]C[5])	115.8380	0.000	1	115.8380	0.000	1	115.4170	5.903	12	115.6512	9.168	18	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	2:2:3:	3:	C[5]-3:C-4:H-1:	S[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(CCHH)(H)	C[5](S[5]Se[5])(N[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]S[5])(CCHH)(H)	C[5](S[5]Se[5])(N[5]C[5])(NCH){1|C<3>}	H(NC[5]C)	117.4190	0.000	1	117.4190	0.000	1	118.0233	1.121	3	118.5823	1.003	6	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	2:2:3:	3:	C[5]-3:C-4:H-1:	S[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(CH3)(H)	C[5](S[5]Ga[3x5])(N[5]N[5,5])(NCH)	H(NC[5]C)	N(C[5]N[5]S[5])(CH3)(H)	C[5](S[5]Ga[3x5])(N[5]N[5,5])(NCH){1|Cl<1>,1|C<3>,1|N<3>,1|S<2>}	H(NC[5]C)	118.3255	1.302	2	118.3255	1.695	2	118.0233	1.121	3	118.5823	1.003	6	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	2:2:3:	3:	C[5]-3:C[6]-4:H-1:	N[5]-2:O[5]-2:N-3:	N-3:	N(C[5]N[5]O[5])(C[6]C[6]2H)(H)	C[5](N[5]C[5])(O[5]N[5])(NC[6]H)	H(NC[5]C[6])	N(C[5]N[5]O[5])(C[6]C[6]2H)(H)	C[5](N[5]C[5])(O[5]N[5])(NC[6]H){1|C<3>,1|C<4>}	H(NC[5]C[6])	118.9115	0.762	2	118.9115	0.580	2	118.9115	0.580	2	118.5823	1.003	6	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	2:2:3:	3:	C[5]-3:C[6]-4:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(C[6]C[6]2H)(H)	C[5](N[5]C[5])(S[5]C[5])(NC[6]H)	H(NC[5]C[6])	N(C[5]N[5]S[5])(C[6]C[6]2H)(H)	C[5](N[5]C[5])(S[5]C[5])(NC[6]H){1|C<3>,2|H<1>}	H(NC[5]C[6])	119.6010	0.000	1	119.6010	0.000	1	119.6010	0.000	1	118.5823	1.003	6	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	C[5,6a]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5,6a]N[5])(CC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(NCH)	H(NC[5]C)	N(C[5]C[5,6a]N[5])(CC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(NCH){1|H<1>,3|C<3>}	H(NC[5]C)	116.7130	0.267	3	116.7130	0.071	3	117.3308	0.823	5	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	C[5,6a]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5,6a]N[5])(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(NCH)	H(NC[5]C)	N(C[5]C[5,6a]N[5])(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(NCH){1|H<1>,2|C<3>,2|O<1>}	H(NC[5]C)	117.8790	0.000	1	117.8790	0.000	1	117.3308	0.823	5	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	C[5,6a]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5,6a]N[5])(CC[6a]HH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(NCH)	H(NC[5]C)	N(C[5]C[5,6a]N[5])(CC[6a]HH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(NCH){1|H<1>,2|C<3>,2|O<1>}	H(NC[5]C)	118.6360	0.000	1	118.6360	0.000	1	117.3308	0.823	5	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(CC3)(H)	C[5](C[5]C[5,6a]N)(N[5]C[5,6a])(NCH)	H(NC[5]C)	N(C[5]C[5]N[5])(CC3)(H)	C[5](C[5]C[5,6a]N)(N[5]C[5,6a])(NCH){2|C<3>}	H(NC[5]C)	116.3500	0.000	1	116.3500	0.000	1	116.5005	0.045	2	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(CC3)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a])(NCH)	H(NC[5]C)	N(C[5]C[5]N[5])(CC3)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a])(NCH){2|C<3>}	H(NC[5]C)	116.6510	0.000	1	116.6510	0.000	1	116.5005	0.045	2	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	C[5]-3:O[5]-2:N-3:	N-3:	N(C[5]C[5]O[5])(CC[6a]HH)(H)	C[5](C[5]C[5]C)(O[5]C[5])(NCH)	H(NC[5]C)	N(C[5]C[5]O[5])(CC[6a]HH)(H)	C[5](C[5]C[5]C)(O[5]C[5])(NCH){1|O<1>,2|H<1>}	H(NC[5]C)	118.9097	3.064	3	118.9097	9.388	3	118.9097	9.388	3	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	C[5]-3:S[5]-2:N-3:	N-3:	N(C[5]C[5]S[5])(CCCH)(H)	C[5](C[5]C[5]C)(S[5]S[5])(NCH)	H(NC[5]C)	N(C[5]C[5]S[5])(CCCH)(H)	C[5](C[5]C[5]C)(S[5]S[5])(NCH){1|N<3>}	H(NC[5]C)	119.7550	1.909	2	119.7550	3.645	2	116.8658	18.946	4	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	C[5]-3:S[5]-2:N-3:	N-3:	N(C[5]C[5]S[5])(CC[6a]HH)(H)	C[5](C[5]C[5]C)(S[5]C[5])(NCH)	H(NC[5]C)	N(C[5]C[5]S[5])(CC[6a]HH)(H)	C[5](C[5]C[5]C)(S[5]C[5])(NCH){1|C<4>,1|H<1>,1|O<1>}	H(NC[5]C)	113.9765	4.450	2	113.9765	19.801	2	116.8658	18.946	4	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	N[5,6a]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5,6a]N[5])(CC3)(H)	C[5](N[5,6a]C[5,6a]C[6a])(N[5]N[5])(NCH)	H(NC[5]C)	N(C[5]N[5,6a]N[5])(CC3)(H)	C[5](N[5,6a]C[5,6a]C[6a])(N[5]N[5])(NCH){1|H<1>,3|C<3>}	H(NC[5]C)	118.0790	0.000	1	118.0790	0.000	1	118.0790	0.000	1	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(CC3)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]2)(CC3)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5])(NCH){1|O<1>,2|C<3>,2|C<4>}	H(NC[5]C)	118.6760	0.000	1	118.6760	0.000	1	119.1483	1.441	7	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(CCCH)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]2)(CCCH)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5])(NCH){1|O<1>,2|C<3>,2|H<1>}	H(NC[5]C)	121.1660	0.000	1	120.5625	0.728	2	119.1483	1.441	7	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(CCCH)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]2)(CCCH)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5])(NCH){1|O<1>,3|C<3>}	H(NC[5]C)	119.9590	0.000	1	120.5625	0.728	2	119.1483	1.441	7	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(CCHH)(H)	C[5](N[5]C[5]C)(N[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]2)(CCHH)(H)	C[5](N[5]C[5]C)(N[5]C[5])(NCH){4|H<1>}	H(NC[5]C)	119.3430	0.000	1	119.3430	0.000	1	119.1483	1.441	7	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(CCHH)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]2)(CCHH)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5])(NCH){1|O<1>,3|C<3>}	H(NC[5]C)	117.8370	0.460	2	117.8370	0.211	2	119.1483	1.441	7	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(CH3)(H)	C[5](N[5]C[5]C)(N[5]S[5])(NCH)	H(NC[5]C)	N(C[5]N[5]2)(CH3)(H)	C[5](N[5]C[5]C)(N[5]S[5])(NCH){1|N<3>}	H(NC[5]C)	119.2200	0.000	1	119.2200	0.000	1	119.1483	1.441	7	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:O[5]-2:N-3:	N-3:	N(C[5]N[5]O[5])(CC3)(H)	C[5](N[5]C[5]Zn)(O[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]O[5])(CC3)(H)	C[5](N[5]C[5]Zn)(O[5]C[5])(NCH){4|H<1>}	H(NC[5]C)	115.7885	0.586	2	115.7885	0.344	2	116.8730	2.606	5	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:O[5]-2:N-3:	N-3:	N(C[5]N[5]O[5])(CCHH)(H)	C[5](N[5]C[5]H)(O[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]O[5])(CCHH)(H)	C[5](N[5]C[5]H)(O[5]C[5])(NCH){1|C<3>,2|H<1>}	H(NC[5]C)	118.2610	0.000	1	118.2610	0.000	1	116.8730	2.606	5	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:O[5]-2:N-3:	N-3:	N(C[5]N[5]O[5])(CC[3]2H)(H)	C[5](N[5]C[5]H)(O[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]O[5])(CC[3]2H)(H)	C[5](N[5]C[5]H)(O[5]C[5])(NCH){4|H<1>}	H(NC[5]C)	115.6060	0.000	1	115.6060	0.000	1	116.8730	2.606	5	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:O[5]-2:N-3:	N-3:	N(C[5]N[5]O[5])(CC[6a]HP)(H)	C[5](N[5]N[5]Ru)(O[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]O[5])(CC[6a]HP)(H)	C[5](N[5]N[5]Ru)(O[5]C[5])(NCH){1|C<3>}	H(NC[5]C)	118.9210	0.000	1	118.9210	0.000	1	116.8730	2.606	5	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(CCHH)(H)	C[5](N[5]C[5]C)(S[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]S[5])(CCHH)(H)	C[5](N[5]C[5]C)(S[5]C[5])(NCH){1|C<3>,1|H<1>}	H(NC[5]C)	120.5110	0.000	1	120.5110	0.000	1	119.1199	2.781	7	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(CCHH)(H)	C[5](N[5]C[5]C)(S[5]S[5])(NCH)	H(NC[5]C)	N(C[5]N[5]S[5])(CCHH)(H)	C[5](N[5]C[5]C)(S[5]S[5])(NCH){1|S<1>}	H(NC[5]C)	121.7240	0.000	1	121.7240	0.000	1	119.1199	2.781	7	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(CCHH)(H)	C[5](N[5]C[5]Cu)(S[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]S[5])(CCHH)(H)	C[5](N[5]C[5]Cu)(S[5]C[5])(NCH){1|C<3>,1|H<1>}	H(NC[5]C)	118.6260	1.701	2	118.6260	2.894	2	119.1199	2.781	7	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(CC[6a]HH)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]S[5])(CC[6a]HH)(H)	C[5](N[5]C[5]H)(S[5]C[5])(NCH){1|C<4>,1|H<1>}	H(NC[5]C)	118.1173	0.886	3	118.1173	0.785	3	119.1199	2.781	7	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C[6]-4:H-1:	C[5,6a]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5,6a]N[5])(C[6]C[6]2H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(NC[6]H)	H(NC[5]C[6])	N(C[5]C[5,6a]N[5])(C[6]C[6]2H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(NC[6]H){1|H<1>,1|N<2>,2|C<3>}	H(NC[5]C[6])	119.4165	0.135	2	119.4165	0.018	2	119.4165	0.018	2	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:P-4:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(PC[6a]2Pd)(H)	C[5](N[5]C[5,6a]Pd)(S[5]C[5,6a])(NHP)	H(NC[5]P)	N(C[5]N[5]S[5])(PC[6a]2Pd)(H)	C[5](N[5]C[5,6a]Pd)(S[5]C[5,6a])(NHP){2|C<3>}	H(NC[5]P)	120.4955	0.479	2	120.4955	0.229	2	120.7983	0.347	6	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:P-4:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(PC[6a]2Pd)(H)	C[5](N[5]C[5]Pd)(S[5]C[5])(NHP)	H(NC[5]P)	N(C[5]N[5]S[5])(PC[6a]2Pd)(H)	C[5](N[5]C[5]Pd)(S[5]C[5])(NHP){2|H<1>}	H(NC[5]P)	121.0030	0.157	2	121.0030	0.025	2	120.7983	0.347	6	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:P-4:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(PC[6a]2Pt)(H)	C[5](N[5]N[5]Pt)(S[5]C[5])(NHP)	H(NC[5]P)	N(C[5]N[5]S[5])(PC[6a]2Pt)(H)	C[5](N[5]N[5]Pt)(S[5]C[5])(NHP){1|Pd<4>,1|H<1>}	H(NC[5]P)	120.8965	1.094	2	120.8965	1.197	2	120.7983	0.347	6	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:S-4:H-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(SCOO)(H)	C[5](C[5]N[5]C)(N[5]N[5])(NHS)	H(NC[5]S)	N(C[5]C[5]N[5])(SCOO)(H)	C[5](C[5]N[5]C)(N[5]N[5])(NHS)	H(NC[5]S)	118.8170	0.000	1	118.8170	0.000	1	118.5205	0.176	2	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:S-4:H-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(SC[6a]OO)(H)	C[5](C[5]C[5,6a]N)(N[5]C[5,6a])(NHS)	H(NC[5]S)	N(C[5]C[5]N[5])(SC[6a]OO)(H)	C[5](C[5]C[5,6a]N)(N[5]C[5,6a])(NHS){2|C<3>}	H(NC[5]S)	118.2240	0.000	1	118.2240	0.000	1	118.5205	0.176	2	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:S-4:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(SC[6a]OO)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5])(NHS)	H(NC[5]S)	N(C[5]N[5]2)(SC[6a]OO)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5])(NHS){1|O<1>,2|C<3>,2|C<4>}	H(NC[5]S)	118.5250	0.000	1	118.5250	0.000	1	118.5250	0.000	1	118.5190	4.433	45	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5])(CCCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5])(CCCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(NCH){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	H(NC[5]C)	117.8260	0.000	1	117.8260	0.000	1	117.7633	0.010	3	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5])(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5])(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(NCH){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	H(NC[5]C)	117.8150	0.000	1	117.7320	0.014	2	117.7633	0.010	3	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5])(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(NCH)	H(NC[5]C)	N(C[5]C[5,6a]C[5])(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(NCH){1|H<1>,1|N<3>,4|C<3>}	H(NC[5]C)	117.6490	0.000	1	117.7320	0.014	2	117.7633	0.010	3	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CC3)(H)	C[5](C[5]C[5,5]C)(C[5]C[5]C)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CC3)(H)	C[5](C[5]C[5,5]C)(C[5]C[5]C)(NCH){1|O<2>,2|C<3>}	H(NC[5]C)	114.4490	0.000	1	114.4490	0.000	1	116.2497	7.322	10	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CC3)(H)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]N)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CC3)(H)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]N)(NCH){2|C<3>}	H(NC[5]C)	114.9130	0.000	1	114.9130	0.000	1	116.2497	7.322	10	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CC3)(H)	C[5](C[5]C[5]C)(C[5]N[5]N)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CC3)(H)	C[5](C[5]C[5]C)(C[5]N[5]N)(NCH){1|C<3>}	H(NC[5]C)	114.3920	0.000	1	114.3920	0.000	1	116.2497	7.322	10	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CC3)(H)	C[5](C[5]C[5]H)(C[5]N[5]N)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CC3)(H)	C[5](C[5]C[5]H)(C[5]N[5]N)(NCH){1|C<3>}	H(NC[5]C)	115.1010	0.000	1	115.1010	0.000	1	116.2497	7.322	10	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CC3)(H)	C[5](C[5]C[6a]C[5])(C[5]N[5]N)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CC3)(H)	C[5](C[5]C[6a]C[5])(C[5]N[5]N)(NCH){3|C<3>}	H(NC[5]C)	114.2180	0.000	1	114.2180	0.000	1	116.2497	7.322	10	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CCHH)(H)	C[5](C[5]C[5]H)(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CCHH)(H)	C[5](C[5]C[5]H)(C[5]N[5]O)(NCH){1|C<4>,1|O<1>}	H(NC[5]C)	119.0020	0.000	1	119.0020	0.000	1	116.2497	7.322	10	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CCHH)(H)	C[5](C[5]C[5a]C[5])(C[5]N[5]O)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CCHH)(H)	C[5](C[5]C[5a]C[5])(C[5]N[5]O)(NCH){1|C<4>,1|O<1>,2|C<3>}	H(NC[5]C)	117.6055	3.514	4	117.6055	12.346	4	116.2497	7.322	10	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(CCHH)(H)	C[5](C[5]C[5]C)(N[5]C[5]C)(NCH)	H(NC[5]C)	N(C[5]C[5]N[5])(CCHH)(H)	C[5](C[5]C[5]C)(N[5]C[5]C)(NCH){1|C<3>,1|O<1>}	H(NC[5]C)	117.0880	0.000	1	117.0880	0.000	1	117.0880	0.000	1	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	N[5,5a]-3:C[5,6]-3:N-3:	N-3:	N(C[5]N[5,5a]C[5,6])(CC3)(H)	C[5](N[5,5a]C[5,5a]C[5a])(C[5,6]N[5,6]C[6])(NCH)	H(NC[5]C)	N(C[5]N[5,5a]C[5,6])(CC3)(H)	C[5](N[5,5a]C[5,5a]C[5a])(C[5,6]N[5,6]C[6])(NCH){1|C<4>,1|O<2>,1|S<2>,2|C<3>,2|H<1>}	H(NC[5]C)	119.1220	0.000	1	119.1220	0.000	1	119.1220	0.000	1	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	N[5,5a]-3:C[5]-3:N-3:	N-3:	N(C[5]N[5,5a]C[5])(CC3)(H)	C[5](N[5,5a]N[5,5a]C[5a])(C[5]C[5]C)(NCH)	H(NC[5]C)	N(C[5]N[5,5a]C[5])(CC3)(H)	C[5](N[5,5a]N[5,5a]C[5a])(C[5]C[5]C)(NCH){1|H<1>,1|O<1>,3|C<3>}	H(NC[5]C)	112.8620	0.000	1	112.8620	0.000	1	112.8620	0.000	1	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(CC3)(H)	C[5](N[5]C[5]C)2(NCH)	H(NC[5]C)	N(C[5]N[5]2)(CC3)(H)	C[5](N[5]C[5]C)2(NCH){2|H<1>}	H(NC[5]C)	117.1840	0.000	1	117.1840	0.000	1	116.4479	18.585	14	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(CCHH)(H)	C[5](N[5]C[5]H)(N[5]N[5]C)(NCH)	H(NC[5]C)	N(C[5]N[5]2)(CCHH)(H)	C[5](N[5]C[5]H)(N[5]N[5]C)(NCH){1|N<3>}	H(NC[5]C)	108.4640	4.946	2	108.4640	24.458	2	116.4479	18.585	14	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(CCHH)(H)	C[5](N[5]C[5]N)(N[5]N[5]H)(NCH)	H(NC[5]C)	N(C[5]N[5]2)(CCHH)(H)	C[5](N[5]C[5]N)(N[5]N[5]H)(NCH){1|H<1>}	H(NC[5]C)	116.5970	0.000	1	116.5970	0.000	1	116.4479	18.585	14	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(CC[6a]HH)(H)	C[5](N[5]C[5,6a]H)2(NCH)	H(NC[5]C)	N(C[5]N[5]2)(CC[6a]HH)(H)	C[5](N[5]C[5,6a]H)2(NCH){2|C<3>}	H(NC[5]C)	117.2321	1.971	7	117.2321	3.885	7	116.4479	18.585	14	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(CC[6a]HH)(H)	C[5](N[5]C[5]H)2(NCH)	H(NC[5]C)	N(C[5]N[5]2)(CC[6a]HH)(H)	C[5](N[5]C[5]H)2(NCH){4|H<1>}	H(NC[5]C)	123.5100	0.000	1	123.5100	0.000	1	116.4479	18.585	14	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(CH3)(H)	C[5](N[5]C[5,5]C)2(NCH)	H(NC[5]C)	N(C[5]N[5]2)(CH3)(H)	C[5](N[5]C[5,5]C)2(NCH){2|H<1>,2|N<3>}	H(NC[5]C)	115.6620	0.000	1	115.6620	0.000	1	116.4479	18.585	14	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(CH3)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(NCH)	H(NC[5]C)	N(C[5]N[5]2)(CH3)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(NCH){2|C<3>,4|H<1>}	H(NC[5]C)	119.7640	0.000	1	119.7640	0.000	1	116.4479	18.585	14	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C[6]-4:H-1:	C[5,6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5])(C[6]C[6]2H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(NC[6]H)	H(NC[5]C[6])	N(C[5]C[5,6a]C[5])(C[6]C[6]2H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(NC[6]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	H(NC[5]C[6])	116.8650	0.000	1	116.8650	0.000	1	116.8650	0.000	1	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:N-4:H-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(NH3)(H)	C[5](C[5]C[5]H)(N[5]N[5]H)(NHN)	H(NC[5]N)	N(C[5]C[5]N[5])(NH3)(H)	C[5](C[5]C[5]H)(N[5]N[5]H)(NHN){1|H<1>,1|N<3>}	H(NC[5]N)	117.9470	2.321	2	117.9470	5.386	2	117.9470	5.386	2	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:N-4:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(NCoHH)(H)	C[5](N[5]N[5]Co)(N[5]C[5]N)(NHN)	H(NC[5]N)	N(C[5]N[5]2)(NCoHH)(H)	C[5](N[5]N[5]Co)(N[5]C[5]N)(NHN){1|H<1>}	H(NC[5]N)	123.3100	0.000	1	123.3100	0.000	1	121.7772	13.708	4	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:N-4:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(NMnHH)(H)	C[5](N[5]N[5]Mn)(N[5]C[5]N)(NHN)	H(NC[5]N)	N(C[5]N[5]2)(NMnHH)(H)	C[5](N[5]N[5]Mn)(N[5]C[5]N)(NHN){1|H<1>}	H(NC[5]N)	116.2340	0.000	1	116.2340	0.000	1	121.7772	13.708	4	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:N-4:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(NNiHH)(H)	C[5](N[5]N[5]Ni)(N[5]C[5]N)(NHN)	H(NC[5]N)	N(C[5]N[5]2)(NNiHH)(H)	C[5](N[5]N[5]Ni)(N[5]C[5]N)(NHN){1|H<1>}	H(NC[5]N)	123.7400	0.000	1	123.7825	0.004	2	121.7772	13.708	4	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:N-4:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(NNiHH)(H)	C[5](N[5]N[5]Ni)(N[5]C[5]N)(NHN)	H(NC[5]N)	N(C[5]N[5]2)(NNiHH)(H)	C[5](N[5]N[5]Ni)(N[5]C[5]N)(NHN){1|Ni<6>,1|H<1>}	H(NC[5]N)	123.8250	0.000	1	123.7825	0.004	2	121.7772	13.708	4	117.1621	13.318	37	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	3:4:3:	3:	C[5]-3:C-4:H-1:	C[5]-3:C[5]-4:N-3:	N-3:	N(C[5]C[5]2)(CC3)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]CC)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CC3)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]CC)(NCH){1|H<1>,2|C<2>,3|C<3>}	H(NC[5]C)	114.9010	0.307	2	114.9010	0.094	2	114.9010	0.094	2	114.9010	0.094	2	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	4:2:3:	3:	C[5]-3:C-4:H-1:	P[5]-4:N[5]-2:N-3:	N-3:	N(C[5]N[5]P[5])(CCHH)(H)	C[5](P[5]C[6a]Se[5]Se)(N[5]P[5])(NCH)	H(NC[5]C)	N(C[5]N[5]P[5])(CCHH)(H)	C[5](P[5]C[6a]Se[5]Se)(N[5]P[5])(NCH){1|Se<1>,3|C<3>}	H(NC[5]C)	115.1890	0.000	1	115.1890	0.000	1	115.1890	0.000	1	115.1890	0.000	1	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	4:3:3:	3:	C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CC3)(H)	C[5](C[5]C[5]CH)(C[5]P[5]P)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CC3)(H)	C[5](C[5]C[5]CH)(C[5]P[5]P)(NCH){3|C<3>}	H(NC[5]C)	111.7320	0.000	1	111.7320	0.000	1	116.7551	5.771	18	116.8060	5.079	25	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	4:3:3:	3:	C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CCCH)(H)	C[5](C[5]O[5]HO)(C[5]C[5]Br)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CCCH)(H)	C[5](C[5]O[5]HO)(C[5]C[5]Br)(NCH){1|O<1>}	H(NC[5]C)	117.6270	0.000	1	117.6270	0.000	1	116.7551	5.771	18	116.8060	5.079	25	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	4:3:3:	3:	C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CCCH)(H)	C[5](C[5]O[5]HO)(C[5]C[5]Cl)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CCCH)(H)	C[5](C[5]O[5]HO)(C[5]C[5]Cl)(NCH){1|O<1>}	H(NC[5]C)	117.8180	0.287	2	117.8180	0.082	2	116.7551	5.771	18	116.8060	5.079	25	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	4:3:3:	3:	C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(NCH){4|H<1>}	H(NC[5]C)	116.7812	1.190	5	116.7812	1.416	5	116.7551	5.771	18	116.8060	5.079	25	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	4:3:3:	3:	C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]P)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]P)(NCH){4|H<1>}	H(NC[5]C)	118.5270	0.000	1	118.5270	0.000	1	116.7551	5.771	18	116.8060	5.079	25	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	4:3:3:	3:	C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CCHH)(H)	C[5](C[5]N[5]CH)(C[5]C[5]H)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CCHH)(H)	C[5](C[5]N[5]CH)(C[5]C[5]H)(NCH){1|H<1>,1|O<1>}	H(NC[5]C)	120.1580	0.563	2	120.1580	0.317	2	116.7551	5.771	18	116.8060	5.079	25	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	4:3:3:	3:	C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CCHH)(H)	C[5](C[5]O[5]HO)(C[5]C[5]Br)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CCHH)(H)	C[5](C[5]O[5]HO)(C[5]C[5]Br)(NCH){1|O<1>}	H(NC[5]C)	116.9890	0.185	2	116.9890	0.034	2	116.7551	5.771	18	116.8060	5.079	25	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	4:3:3:	3:	C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CCHH)(H)	C[5](C[5]O[5]HO)(C[5]C[5]Cl)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CCHH)(H)	C[5](C[5]O[5]HO)(C[5]C[5]Cl)(NCH){1|O<1>}	H(NC[5]C)	117.5050	0.000	1	117.5050	0.000	1	116.7551	5.771	18	116.8060	5.079	25	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	4:3:3:	3:	C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CC[6a]CH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CC[6a]CH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(NCH){4|H<1>}	H(NC[5]C)	114.0080	0.000	1	114.0080	0.000	1	116.7551	5.771	18	116.8060	5.079	25	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	4:3:3:	3:	C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CC[6a]HH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CC[6a]HH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(NCH){1|C<3>,3|H<1>}	H(NC[5]C)	117.0040	0.000	1	117.0040	0.000	1	116.7551	5.771	18	116.8060	5.079	25	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	4:3:3:	3:	C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(CH3)(H)	C[5](C[5]O[5]HH)(C[5]C[5]C)(NCH)	H(NC[5]C)	N(C[5]C[5]2)(CH3)(H)	C[5](C[5]O[5]HH)(C[5]C[5]C)(NCH){2|C<3>}	H(NC[5]C)	111.3530	0.000	1	111.3530	0.000	1	116.7551	5.771	18	116.8060	5.079	25	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	4:3:3:	3:	C[5]-3:C-4:H-1:	C[5]-4:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(CCCH)(H)	C[5](C[5]C[5]CC)(N[5]C[5]C)(NCH)	H(NC[5]C)	N(C[5]C[5]N[5])(CCCH)(H)	C[5](C[5]C[5]CC)(N[5]C[5]C)(NCH){1|C<3>,3|H<1>}	H(NC[5]C)	116.1890	0.158	6	116.1890	0.025	6	116.1890	0.025	6	116.8060	5.079	25	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	4:3:3:	3:	C[5]-3:P-4:H-1:	C[5]-4:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(PCrCC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]Cr)(NHP)	H(NC[5]P)	N(C[5]C[5]N[5])(PCrCC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]Cr)(NHP){4|H<1>}	H(NC[5]P)	121.4250	0.000	1	121.4250	0.000	1	121.4250	0.000	1	116.8060	5.079	25	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	3:4:1:	6:3:3:	3:	C[5]-3:C[6]-4:H-1:	C[5x3,6x5,20x6]-6:N[5]-3:N-3:	N-3:	N(C[5]C[5x3,6x5,20x6]N[5])(C[6]C[6]2H)(H)	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(N[5]Ge[5]C[6])(NC[6]H)	H(NC[5]C[6])	N(C[5]C[5x3,6x5,20x6]N[5])(C[6]C[6]2H)(H)	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(N[5]Ge[5]C[6])(NC[6]H){1|Cl<1>,2|C<4>,5|B<6>,5|H<1>}	H(NC[5]C[6])	117.2130	0.000	1	117.2130	0.000	1	117.2130	0.000	1	117.2130	0.000	1	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	4:3:1:	3:2:3:	3:	C[6]-4:C[5]-3:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[6]C[6]2H)(C[5]N[5]2)(H)	C[5](N[5]C[5]C[6])(N[5]C[5])(NC[6]H)	H(NC[5]C[6])	N(C[6]C[6]2H)(C[5]N[5]2)(H)	C[5](N[5]C[5]C[6])(N[5]C[5])(NC[6]H){1|O<1>,2|C<4>,3|H<1>}	H(NC[5]C[6])	118.9900	0.000	1	118.9900	0.000	1	118.9900	0.000	1	118.9900	0.000	1	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	4:3:1:	3:3:3:	3:	C[5]-4:C[5]-3:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]2Fe)(C[5]N[5]2)(H)	C[5](N[5]C[5]C)2(NC[5]H)	H(NC[5]2)	N(C[5]C[5]2Fe)(C[5]N[5]2)(H)	C[5](N[5]C[5]C)2(NC[5]H){2|C<4>}	H(NC[5]2)	120.7050	0.000	1	120.7050	0.000	1	118.3430	11.158	2	117.9002	4.682	4	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	4:3:1:	3:3:3:	3:	C[5]-4:C[5]-3:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]2Re)(C[5]N[5]2)(H)	C[5](N[5]C[5]C)2(NC[5]H)	H(NC[5]2)	N(C[5]C[5]2Re)(C[5]N[5]2)(H)	C[5](N[5]C[5]C)2(NC[5]H){4|H<1>}	H(NC[5]2)	115.9810	0.000	1	115.9810	0.000	1	118.3430	11.158	2	117.9002	4.682	4	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	4:3:1:	3:3:3:	3:	C[6]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[6]C[6]2H)(C[5]C[5]2)(H)	C[5](C[5]C[5]C)(C[5]N[5]N)(NC[6]H)	H(NC[5]C[6])	N(C[6]C[6]2H)(C[5]C[5]2)(H)	C[5](C[5]C[5]C)(C[5]N[5]N)(NC[6]H){1|C<3>,1|O<1>}	H(NC[5]C[6])	117.4575	1.450	2	117.4575	2.103	2	117.4575	2.103	2	117.9002	4.682	4	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	4:3:1:	4:3:3:	3:	C[6]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[6]C[6]2H)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]2)(NC[6]H)	H(NC[5]C[6])	N(C[6]C[6]2H)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]2)(NC[6]H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	H(NC[5]C[6])	116.4140	0.000	1	116.4140	0.000	1	115.5290	1.566	2	115.5290	1.566	2	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP2_SP-NON_SP2	N	C[5]	H	4:3:1:	4:3:3:	3:	C[6]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[6]C[6]2H)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(NC[6]H)	H(NC[5]C[6])	N(C[6]C[6]2H)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(NC[6]H){4|H<1>}	H(NC[5]C[6])	114.6440	0.000	1	114.6440	0.000	1	115.5290	1.566	2	115.5290	1.566	2	118.8477	7.997	1455	118.8464	7.999	1457
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5])(N[5]O[5])(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5])(N[5]O[5])(NHH){1|O<1>}	H(NC[5]H)	114.9700	2.209	2	114.9700	4.880	2	114.3015	2.515	4	115.6741	3.404	8	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]N[5])2(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]N[5])2(NHH)	H(NC[5]H)	113.6330	0.938	2	113.6330	0.879	2	114.3015	2.515	4	115.6741	3.404	8	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-2:O[5]-2:N-3:	N-3:	N(C[5]N[5]O[5])(H)2	C[5](N[5]C[5,6])(O[5]C[5,6])(NHH)	H(NC[5]H)	N(C[5]N[5]O[5])(H)2	C[5](N[5]C[5,6])(O[5]C[5,6])(NHH){1|C<4>,1|N<3>,2|H<1>}	H(NC[5]H)	117.4640	0.564	2	117.4640	0.318	2	117.4640	0.318	2	115.6741	3.404	8	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	2:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-2:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]N[5])(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]N[5])(S[5]C[5])(NHH){1|O<1>}	H(NC[5]H)	116.6295	0.438	2	116.6295	0.192	2	116.6295	0.192	2	115.6741	3.404	8	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]N)(N[5]N[5])(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]N)(N[5]N[5])(NHH){1|H<1>,1|O<1>}	H(NC[5]H)	115.0388	1.041	4	115.0388	1.083	4	114.6750	1.963	6	116.1552	8.551	34	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]N[5])(N[5]O[5])(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]N[5])(N[5]O[5])(NHH){1|C<3>,1|N<3>,1|O<1>}	H(NC[5]H)	113.9475	2.231	2	113.9475	4.977	2	114.6750	1.963	6	116.1552	8.551	34	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:O[5]-2:N-3:	N-3:	N(C[5]C[5]O[5])(H)2	C[5](C[5]C[5,5]C)(O[5]C[5,5])(NHH)	H(NC[5]H)	N(C[5]C[5]O[5])(H)2	C[5](C[5]C[5,5]C)(O[5]C[5,5])(NHH){1|H<1>,1|O<2>,2|C<3>}	H(NC[5]H)	116.8635	2.519	2	116.8635	6.347	2	116.0277	4.858	4	116.1552	8.551	34	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:O[5]-2:N-3:	N-3:	N(C[5]C[5]O[5])(H)2	C[5](C[5]C[6a]N[5])(O[5]N[5])(NHH)	H(NC[5]H)	N(C[5]C[5]O[5])(H)2	C[5](C[5]C[6a]N[5])(O[5]N[5])(NHH){1|O<1>,2|C<3>}	H(NC[5]H)	115.1920	2.331	2	115.1920	5.432	2	116.0277	4.858	4	116.1552	8.551	34	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)(N[5]N[5])(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)(N[5]N[5])(NHH){1|H<1>,1|N<3>}	H(NC[5]H)	114.9895	2.254	2	114.9895	5.078	2	114.6925	2.807	6	116.1552	8.551	34	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]N)(N[5]N[5])(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]N)(N[5]N[5])(NHH){1|H<1>,1|N<3>}	H(NC[5]H)	114.5440	1.702	4	114.5440	2.898	4	114.6925	2.807	6	116.1552	8.551	34	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Co)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Co)(S[5]C[5])(NHH){1|C<3>,1|H<1>}	H(NC[5]H)	116.5285	4.912	6	116.5285	24.131	6	117.1645	11.728	18	116.1552	8.551	34	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Ni)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Ni)(S[5]C[5])(NHH){1|C<3>,1|H<1>}	H(NC[5]H)	117.2187	2.772	10	117.2187	7.683	10	117.1645	11.728	18	116.1552	8.551	34	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	3:2:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Zn)(S[5]C[5])(NHH)	H(NC[5]H)	N(C[5]N[5]S[5])(H)2	C[5](N[5]C[5]Zn)(S[5]C[5])(NHH){2|H<1>}	H(NC[5]H)	118.8015	1.326	2	118.8015	1.758	2	117.1645	11.728	18	116.1552	8.551	34	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(H)2	C[5](C[5]C[5]C)2(NHH)	H(NC[5]H)	N(C[5]C[5]2)(H)2	C[5](C[5]C[5]C)2(NHH){2|C<2>}	H(NC[5]H)	114.3720	0.000	1	114.3720	0.000	1	110.4338	5.017	5	116.0660	11.131	35	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(H)2	C[5](C[5]N[5]C)2(NHH)	H(NC[5]H)	N(C[5]C[5]2)(H)2	C[5](C[5]N[5]C)2(NHH){1|Co<4>,1|H<1>}	H(NC[5]H)	109.4493	0.476	4	109.4493	0.227	4	110.4338	5.017	5	116.0660	11.131	35	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]H)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]H)(N[5]N[5]H)(NHH){1|Cu<5>,1|H<1>}	H(NC[5]H)	116.4360	0.443	2	116.0292	8.865	10	116.3096	7.375	14	116.0660	11.131	35	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]H)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]H)(N[5]N[5]H)(NHH){1|H<1>,1|N<3>}	H(NC[5]H)	116.0113	2.991	4	116.0292	8.865	10	116.3096	7.375	14	116.0660	11.131	35	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]H)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]H)(N[5]N[5]H)(NHH){1|Mn<6>,1|C<3>}	H(NC[5]H)	113.5385	1.595	2	116.0292	8.865	10	116.3096	7.375	14	116.0660	11.131	35	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]H)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]H)(N[5]N[5]H)(NHH){2|H<1>}	H(NC[5]H)	118.1490	5.337	2	116.0292	8.865	10	116.3096	7.375	14	116.0660	11.131	35	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[6]N[5])(N[5]C[5]H)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[6]N[5])(N[5]C[5]H)(NHH){2|H<1>,2|N<3>}	H(NC[5]H)	117.1100	2.468	2	117.1100	6.090	2	116.3096	7.375	14	116.0660	11.131	35	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]N[5]C)(N[5]C[5]C)(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]N[5]C)(N[5]C[5]C)(NHH){1|C<4>,1|H<1>}	H(NC[5]H)	116.9115	2.685	2	116.9115	7.209	2	116.3096	7.375	14	116.0660	11.131	35	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5,5]H)(N[5]C[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5,5]H)(N[5]C[5]H)(NHH){2|C<4>,2|H<1>}	H(NC[5]H)	116.6995	0.276	2	116.6995	0.076	2	117.6128	4.319	16	116.0660	11.131	35	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5,6a]H)2(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5,6a]H)2(NHH){2|C<3>}	H(NC[5]H)	115.8550	2.135	4	115.8550	4.559	4	117.6128	4.319	16	116.0660	11.131	35	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]C)(N[5]C[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]C)(N[5]C[5]H)(NHH){1|O<1>,2|H<1>}	H(NC[5]H)	120.6705	2.087	2	120.6705	4.354	2	117.6128	4.319	16	116.0660	11.131	35	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)(N[5]N[5]H)(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)(N[5]N[5]H)(NHH){1|H<1>}	H(NC[5]H)	118.3452	1.677	4	118.3452	2.812	4	117.6128	4.319	16	116.0660	11.131	35	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)2(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[5]H)2(NHH){2|H<1>}	H(NC[5]H)	116.9515	0.070	2	116.9515	0.005	2	117.6128	4.319	16	116.0660	11.131	35	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(H)2	C[5](N[5]C[6a]C[5])2(NHH)	H(NC[5]H)	N(C[5]N[5]2)(H)2	C[5](N[5]C[6a]C[5])2(NHH){2|H<1>,4|C<3>}	H(NC[5]H)	118.1805	1.361	2	118.1805	1.853	2	117.6128	4.319	16	116.0660	11.131	35	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	4:2:3:	3:	C[5]-3:H-1:H-1:	C[5,5,6]-4:N[5]-2:N-3:	N-3:	N(C[5]C[5,5,6]N[5])(H)2	C[5](C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(N[5]C[5,6a])(NHH)	H(NC[5]H)	N(C[5]C[5,5,6]N[5])(H)2	C[5](C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(N[5]C[5,6a])(NHH){2|C<3>,3|C<4>,3|H<1>}	H(NC[5]H)	118.6945	1.333	2	118.6945	1.777	2	118.6945	1.777	2	118.9170	1.100	4	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:1:1:	4:2:3:	3:	C[5]-3:H-1:H-1:	C[5]-4:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5,6a]C[6a]O)(N[5]C[5,6a])(NHH)	H(NC[5]H)	N(C[5]C[5]N[5])(H)2	C[5](C[5]C[5,6a]C[6a]O)(N[5]C[5,6a])(NHH){4|C<3>}	H(NC[5]H)	119.1395	1.152	2	119.1395	1.327	2	119.1395	1.327	2	118.9170	1.100	4	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:2:1:	3:2:3:	3:	C[5]-3:N-2:H-1:	N[5]-3:S[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(NC[6])(H)	C[5](N[5]C[5]C)(S[5]C[5])(NHN)	H(NC[5]N)	N(C[5]N[5]S[5])(NC[6])(H)	C[5](N[5]C[5]C)(S[5]C[5])(NHN){1|C<3>,1|H<1>}	H(NC[5]N)	121.4580	0.000	1	121.4580	0.000	1	121.4580	0.000	1	121.4580	0.000	1	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:2:1:	3:3:3:	3:	C[5]-3:O-2:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(OS)(H)	C[5](N[5]C[5]H)2(NHO)	H(NC[5]O)	N(C[5]N[5]2)(OS)(H)	C[5](N[5]C[5]H)2(NHO){4|H<1>}	H(NC[5]O)	118.5600	0.000	2	118.5600	0.000	2	118.5600	0.000	2	118.5600	0.000	2	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:3:1:	2:2:3:	3:	C[5]-3:N-3:H-1:	N[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(NC[5]H)(H)	C[5](N[5]N[5])2(NHN)	H(NC[5]N)	N(C[5]N[5]2)(NC[5]H)(H)	C[5](N[5]N[5])2(NHN)	H(NC[5]N)	116.2365	7.486	2	116.2365	56.042	2	116.2365	56.042	2	116.2365	56.042	2	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[5]-3:N-3:H-1:	C[5]-3:N[5]-2:N-3:	N-3:	N(C[5]C[5]N[5])(NOO)(H)	C[5](C[5]C[5]N[5])(N[5]O[5])(NHN)	H(NC[5]N)	N(C[5]C[5]N[5])(NOO)(H)	C[5](C[5]C[5]N[5])(N[5]O[5])(NHN){1|C<3>,1|N<3>,1|O<1>}	H(NC[5]N)	117.1260	2.476	2	117.1260	6.132	2	117.1260	6.132	2	115.2073	14.110	3	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:3:1:	3:2:3:	3:	C[6a]-3:C[5]-3:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(N[5]N[5])(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(N[5]N[5])(NC[6a]H){1|H<1>,3|C<3>}	H(NC[6a]C[5])	111.3700	0.000	1	111.3700	0.000	1	111.3700	0.000	1	115.2073	14.110	3	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H)	H(NC[6a]C[5])	N(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H){1|H<1>,3|C<3>}	H(NC[6a]C[5])	112.8780	0.000	1	112.8780	0.000	1	112.8780	0.000	1	114.9660	12.923	3	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5a]N[5a]2)(C[5]C[5]2)(H)	C[5](C[5]N[5]N)2(NC[5a]H)	H(NC[5a]C[5])	N(C[5a]N[5a]2)(C[5]C[5]2)(H)	C[5](C[5]N[5]N)2(NC[5a]H)	H(NC[5a]C[5])	112.9030	0.000	1	112.9030	0.000	1	112.9030	0.000	1	114.9660	12.923	3	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,6a]C[5,6])(C[5]C[5,6a]O)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,6a]C[5,6])(C[5]C[5,6a]O)(NC[6a]H){1|C<4>,4|C<3>}	H(NC[6a]C[5])	119.1170	0.000	1	119.1170	0.000	1	119.1170	0.000	1	114.9660	12.923	3	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]P)(NC[6a]H)	H(NC[6a]C[5])	N(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]P)(NC[6a]H){4|H<1>}	H(NC[6a]C[5])	114.1580	0.000	1	114.1580	0.000	1	114.1580	0.000	1	114.1580	0.000	1	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:4:1:	2:2:3:	3:	C[5]-3:C-4:H-1:	S[5]-2:N[5]-2:N-3:	N-3:	N(C[5]N[5]S[5])(CH3)(H)	C[5](S[5]In[5,5])(N[5]N[5,5])(NCH)	H(NC[5]C)	N(C[5]N[5]S[5])(CH3)(H)	C[5](S[5]In[5,5])(N[5]N[5,5])(NCH){2|Cl<1>,1|C<3>,1|N<3>,1|S<2>}	H(NC[5]C)	106.3750	0.000	1	106.3750	0.000	1	106.3750	0.000	1	106.3750	0.000	1	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(CCCH)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5])(NCH)	H(NC[5]C)	N(C[5]N[5]2)(CCCH)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5])(NCH){1|O<1>,2|C<3>,2|H<1>}	H(NC[5]C)	119.8317	3.103	3	119.8317	9.626	3	119.8317	9.626	3	118.8380	10.367	4	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:4:1:	3:2:3:	3:	C[5]-3:N-4:H-1:	N[5]-3:N[5]-2:N-3:	N-3:	N(C[5]N[5]2)(NH3)(H)	C[5](N[5]C[5]N)(N[5]N[5])(NHN)	H(NC[5]N)	N(C[5]N[5]2)(NH3)(H)	C[5](N[5]C[5]N)(N[5]N[5])(NHN){2|H<1>}	H(NC[5]N)	115.8570	0.000	1	115.8570	0.000	1	115.8570	0.000	1	118.8380	10.367	4	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(CC3)(H)	C[5](N[5]N[5]Fe)(C[5]C[5]H)(NCH)	H(NC[5]C)	N(C[5]C[5]N[5])(CC3)(H)	C[5](N[5]N[5]Fe)(C[5]C[5]H)(NCH){1|Fe<6>,1|H<1>}	H(NC[5]C)	109.5143	1.374	3	109.5143	1.887	3	109.7875	1.557	4	113.0798	13.137	11	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(CCCH)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(NCH)	H(NC[5]C)	N(C[5]C[5]N[5])(CCCH)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(NCH){1|H<1>,3|C<3>}	H(NC[5]C)	110.6070	0.000	1	110.6070	0.000	1	109.7875	1.557	4	113.0798	13.137	11	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(CHPP)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(NCH)	H(NC[5]C)	N(C[5]N[5]2)(CHPP)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(NCH){2|C<3>,2|H<1>}	H(NC[5]C)	117.9790	0.000	1	117.9790	0.000	1	117.9790	0.000	1	113.0798	13.137	11	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:N-4:H-1:	C[5]-3:N[5]-3:N-3:	N-3:	N(C[5]C[5]N[5])(NH3)(H)	C[5](C[5]C[5]H)(N[5]N[5]H)(NHN)	H(NC[5]N)	N(C[5]C[5]N[5])(NH3)(H)	C[5](C[5]C[5]H)(N[5]N[5]H)(NHN){1|H<1>,1|N<3>}	H(NC[5]N)	113.4757	3.245	3	113.4757	10.530	3	113.4757	10.530	3	113.0798	13.137	11	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:N-4:H-1:	N[5]-3:N[5]-3:N-3:	N-3:	N(C[5]N[5]2)(NZnHH)(H)	C[5](N[5]N[5]Zn)(N[5]C[5]N)(NHN)	H(NC[5]N)	N(C[5]N[5]2)(NZnHH)(H)	C[5](N[5]N[5]Zn)(N[5]C[5]N)(NHN){1|H<1>}	H(NC[5]N)	119.1880	0.000	1	119.1880	0.000	1	119.1880	0.000	1	113.0798	13.137	11	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:S-4:H-1:	C[5,6a]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5])(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHS)	H(NC[5]S)	N(C[5]C[5,6a]C[5])(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHS){2|C<3>,3|H<1>}	H(NC[5]S)	113.4650	0.000	1	113.4650	0.000	1	113.4650	0.000	1	113.0798	13.137	11	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:S-4:H-1:	C[5]-3:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(SC[6a]OO)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(NHS)	H(NC[5]S)	N(C[5]C[5]2)(SC[6a]OO)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(NHS){1|C<3>,1|H<1>}	H(NC[5]S)	113.6690	0.000	1	113.6690	0.000	1	113.6690	0.000	1	113.0798	13.137	11	115.9047	11.611	110	115.9047	11.611	110
956	818	951	0:SP3_SP-NON_SP2	N	C[5]	H	3:4:1:	4:3:3:	3:	C[5]-3:S-4:H-1:	C[5]-4:C[5]-3:N-3:	N-3:	N(C[5]C[5]2)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C)(NHS)	H(NC[5]S)	N(C[5]C[5]2)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C)(NHS){4|C<3>}	H(NC[5]S)	115.5340	0.000	1	115.5340	0.000	1	115.5340	0.000	1	115.5340	0.000	1	115.9047	11.611	110	115.9047	11.611	110
956	818	952	0:SP2_SP2_SP3	N	C[5]	S	3:3:4:	4:3:3:	3:3:1:1:	C[5]-3:C[6a]-3:S-4:	C[5,6]-4:C[5]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5,6]C[5])(C[6a]C[6a]2)(SC[6a]OO)	C[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]H)(NC[6a]S)	S(C[6a]C[6a]2)(NC[6a]C[5])(O)2	N(C[5]C[5,6]C[5])(C[6a]C[6a]2)(SC[6a]OO)	C[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]H)(NC[6a]S){2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(NC[6a]C[5])(O)2	119.1582	0.688	4	119.1582	0.473	4	119.1582	0.473	4	119.1582	0.473	4	120.1759	4.759	18	120.1759	4.759	18
956	818	952	0:SP2_SP2_SP3	N	C[5]	S	3:4:1:	3:2:3:	3:3:1:1:	C[5]-3:S-4:H-1:	C[5]-3:N[5]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]N[5])(SC[6a]OO)(H)	C[5](C[5]C[5,6a]N)(N[5]C[5,6a])(NHS)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]N[5])(SC[6a]OO)(H)	C[5](C[5]C[5,6a]N)(N[5]C[5,6a])(NHS){2|C<3>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	123.5760	0.000	1	123.5760	0.000	1	123.5760	0.000	1	123.2690	0.188	2	120.1759	4.759	18	120.1759	4.759	18
956	818	952	0:SP2_SP2_SP3	N	C[5]	S	3:4:1:	3:2:3:	3:3:1:1:	C[5]-3:S-4:H-1:	N[5]-3:N[5]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]N[5]2)(SC[6a]OO)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5])(NHS)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]N[5]2)(SC[6a]OO)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5])(NHS){1|O<1>,2|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	122.9620	0.000	1	122.9620	0.000	1	122.9620	0.000	1	123.2690	0.188	2	120.1759	4.759	18	120.1759	4.759	18
956	818	952	0:SP2_SP2_SP3	N	C[5]	S	3:4:1:	3:2:3:	3:4:1:1:	C[5]-3:S-4:H-1:	C[5]-3:N[5]-2:N-3:	N-3:C-4:O-1:O-1:	N(C[5]C[5]N[5])(SCOO)(H)	C[5](C[5]N[5]C)(N[5]N[5])(NHS)	S(NC[5]H)(CH3)(O)2	N(C[5]C[5]N[5])(SCOO)(H)	C[5](C[5]N[5]C)(N[5]N[5])(NHS)	S(NC[5]H)(CH3)(O)2	122.3130	0.000	1	122.3130	0.000	1	122.3130	0.000	1	122.3130	0.000	1	120.1759	4.759	18	120.1759	4.759	18
956	818	952	0:SP2_SP2_SP3	N	C[5]	S	3:4:3:	3:3:3:	3:3:1:1:	C[5]-3:S-4:C-3:	C[5]-3:C[5]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2)(SC[6a]OO)(CC[6a]O)	C[5](C[5]C[6a]N[5])(C[5]C[5]H)(NCS)	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5]2)(SC[6a]OO)(CC[6a]O)	C[5](C[5]C[6a]N[5])(C[5]C[5]H)(NCS){3|C<3>}	S(C[6a]C[6a]2)(NC[5]C)(O)2	116.5860	0.000	1	116.5860	0.000	1	116.5860	0.000	1	116.5860	0.000	1	120.1759	4.759	18	120.1759	4.759	18
956	818	952	0:SP2_SP2_SP3	N	C[5]	S	3:4:3:	4:3:3:	3:3:1:1:	C[5]-3:S-4:N-3:	C[5]-4:C[5]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2)(SC[6a]OO)(NHH)	C[5](C[5]O[5]HO)(C[5]C[5]Br)(NNS)	S(C[6a]C[6a]2)(NC[5]N)(O)2	N(C[5]C[5]2)(SC[6a]OO)(NHH)	C[5](C[5]O[5]HO)(C[5]C[5]Br)(NNS){1|O<1>}	S(C[6a]C[6a]2)(NC[5]N)(O)2	125.0810	0.000	1	125.0810	0.000	1	125.0810	0.000	1	125.0810	0.000	1	120.1759	4.759	18	120.1759	4.759	18
956	818	952	0:SP2_SP2_SP3	N	C[5]	S	3:4:4:	3:2:3:	3:3:1:1:	C[5]-3:S-4:C-4:	C[5]-3:N[5]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]N[5])(SC[6a]OO)(CH3)	C[5](C[5]C[5,6]C[6a])(N[5]C[5])(NCS)	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5]N[5])(SC[6a]OO)(CH3)	C[5](C[5]C[5,6]C[6a])(N[5]C[5])(NCS){5|C<3>}	S(C[6a]C[6a]2)(NC[5]C)(O)2	119.8140	0.000	1	119.8140	0.000	1	119.8140	0.000	1	119.8140	0.000	1	120.1759	4.759	18	120.1759	4.759	18
956	818	952	0:SP2_SP2_SP3	N	C[5]	S	3:4:4:	3:4:3:	3:3:1:1:	C[5]-3:S-4:C-4:	C[5]-3:C[5]-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2)(SC[6a]OO)(CH3)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(NCS)	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5]2)(SC[6a]OO)(CH3)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(NCS){2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(NC[5]C)(O)2	120.3910	0.000	1	120.3910	0.000	1	120.4370	0.002	3	120.4370	0.002	3	120.1759	4.759	18	120.1759	4.759	18
956	818	952	0:SP2_SP2_SP3	N	C[5]	S	3:4:4:	3:4:3:	3:3:1:1:	C[5]-3:S-4:C-4:	C[5]-3:C[5]-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2)(SC[6a]OO)(CH3)	C[5](C[5]C[6a]C[5])(C[5]C[5]HO)(NCS)	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5]2)(SC[6a]OO)(CH3)	C[5](C[5]C[6a]C[5])(C[5]C[5]HO)(NCS){2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(NC[5]C)(O)2	120.4840	0.000	1	120.4840	0.000	1	120.4370	0.002	3	120.4370	0.002	3	120.1759	4.759	18	120.1759	4.759	18
956	818	952	0:SP2_SP2_SP3	N	C[5]	S	3:4:4:	3:4:3:	3:3:1:1:	C[5]-3:S-4:C-4:	C[5]-3:C[5]-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2)(SC[6a]OO)(CH3)	C[5](C[5]C[6a]C[5])(C[5]C[5]HS)(NCS)	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5]2)(SC[6a]OO)(CH3)	C[5](C[5]C[6a]C[5])(C[5]C[5]HS)(NCS){2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(NC[5]C)(O)2	120.4360	0.000	1	120.4360	0.000	1	120.4370	0.002	3	120.4370	0.002	3	120.1759	4.759	18	120.1759	4.759	18
956	818	952	0:SP2_SP2_SP3	N	C[5]	S	3:4:4:	4:3:3:	3:3:1:1:	C[5]-3:C-4:S-4:	C[5]-4:C[5]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2)(CC[6a]HH)(SC[6a]OO)	C[5](C[5]C[5a]C[5]H)(C[5]C[6a]C[5])(NCS)	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5]2)(CC[6a]HH)(SC[6a]OO)	C[5](C[5]C[5a]C[5]H)(C[5]C[6a]C[5])(NCS){4|C<3>,4|H<1>}	S(C[6a]C[6a]2)(NC[5]C)(O)2	119.5410	0.000	1	119.5410	0.000	1	119.5410	0.000	1	119.1065	2.222	4	120.1759	4.759	18	120.1759	4.759	18
956	818	952	0:SP2_SP2_SP3	N	C[5]	S	3:4:4:	4:3:3:	3:3:1:1:	C[5]-3:S-4:C-4:	C[5]-4:C[5]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2)(SC[6a]OO)(CH3)	C[5](C[5]C[5a]C[5]H)(C[5]C[6a]C[5])(NCS)	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5]2)(SC[6a]OO)(CH3)	C[5](C[5]C[5a]C[5]H)(C[5]C[6a]C[5])(NCS){4|C<3>,4|H<1>}	S(C[6a]C[6a]2)(NC[5]C)(O)2	119.9370	0.841	2	119.9370	0.708	2	118.9617	3.208	3	119.1065	2.222	4	120.1759	4.759	18	120.1759	4.759	18
956	818	952	0:SP2_SP2_SP3	N	C[5]	S	3:4:4:	4:3:3:	3:3:1:1:	C[5]-3:S-4:C-4:	C[5]-4:C[5]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2)(SC[6a]OO)(CH3)	C[5](C[5]C[6a]C[5]O)(C[5]C[5]H)(NCS)	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5]2)(SC[6a]OO)(CH3)	C[5](C[5]C[6a]C[5]O)(C[5]C[5]H)(NCS){2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(NC[5]C)(O)2	117.0110	0.000	1	117.0110	0.000	1	118.9617	3.208	3	119.1065	2.222	4	120.1759	4.759	18	120.1759	4.759	18
956	818	952	0:SP2_SP2_SP3	N	C[5]	S	3:4:4:	4:3:3:	3:4:1:1:	C[5]-3:S-4:C-4:	C[5,6]-4:C[5]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[5]C[5,6]C[5])(SCOO)(CH3)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]C)(NCS)	S(NC[5]C)(CH3)(O)2	N(C[5]C[5,6]C[5])(SCOO)(CH3)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]C)(NCS){1|O<1>,2|H<1>,3|C<3>}	S(NC[5]C)(CH3)(O)2	118.4650	0.000	1	118.4650	0.000	1	118.4650	0.000	1	118.4650	0.000	1	120.1759	4.759	18	120.1759	4.759	18
956	818	952	0:SP3_SP2_SP3	N	C[5,6]	S	3:4:4:	4:3:3:	3:3:1:1:	C[5,6]-3:C-4:S-4:	C[5,5,6]-4:C[5,6]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5,6]C[5,5,6]C[5,6])(CC[6a]HH)(SC[6a]OO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(NCS)	S(C[6a]C[6a]2)(NC[5,6]C)(O)2	N(C[5,6]C[5,5,6]C[5,6])(CC[6a]HH)(SC[6a]OO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(NCS){1|C<4>,1|O<1>,3|H<1>}	S(C[6a]C[6a]2)(NC[5,6]C)(O)2	117.0590	0.144	2	117.0590	0.021	2	117.0590	0.021	2	117.0590	0.021	2	117.0590	0.021	2	118.0753	2.584	11
956	818	952	0:SP3_SP2_SP3	N	C[5]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5]-3:S-4:H-1:	C[5,6a]-3:C[5]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5,6a]C[5])(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHS)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5,6a]C[5])(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHS){2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	119.5920	0.000	1	119.5920	0.000	1	119.5920	0.000	1	118.6840	1.649	2	118.3011	2.912	9	118.0753	2.584	11
956	818	952	0:SP3_SP2_SP3	N	C[5]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5]-3:S-4:H-1:	C[5]-3:C[5]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2)(SC[6a]OO)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(NHS)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]2)(SC[6a]OO)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(NHS){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	117.7760	0.000	1	117.7760	0.000	1	117.7760	0.000	1	118.6840	1.649	2	118.3011	2.912	9	118.0753	2.584	11
956	818	952	0:SP3_SP2_SP3	N	C[5]	S	3:4:1:	4:3:3:	3:3:1:1:	C[5]-3:S-4:H-1:	C[5]-4:C[5]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C)(NHS)	S(C[6a]C[6a]2)(NC[5]H)(O)2	N(C[5]C[5]2)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C)(NHS){4|C<3>}	S(C[6a]C[6a]2)(NC[5]H)(O)2	119.6810	0.000	1	119.6810	0.000	1	119.6810	0.000	1	119.6810	0.000	1	118.3011	2.912	9	118.0753	2.584	11
956	818	952	0:SP3_SP2_SP3	N	C[5]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5]-3:C-4:S-4:	C[5]-3:C[5]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2)(CC[6a]HH)(SC[6a]OO)	C[5](C[5]C[5,5]C)(C[5]C[5,5]H)(NCS)	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5]2)(CC[6a]HH)(SC[6a]OO)	C[5](C[5]C[5,5]C)(C[5]C[5,5]H)(NCS){1|H<1>,1|O<2>,2|C<4>}	S(C[6a]C[6a]2)(NC[5]C)(O)2	116.5810	0.000	1	116.5810	0.000	1	116.5810	0.000	1	117.2187	0.595	3	118.3011	2.912	9	118.0753	2.584	11
956	818	952	0:SP3_SP2_SP3	N	C[5]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5]-3:S-4:C-4:	C[5,6a]-3:C[5]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5,6a]C[5])(SC[6a]OO)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(NCS)	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5,6a]C[5])(SC[6a]OO)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(NCS){2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(NC[5]C)(O)2	118.0760	0.000	1	118.0760	0.000	1	117.5375	0.580	2	117.2187	0.595	3	118.3011	2.912	9	118.0753	2.584	11
956	818	952	0:SP3_SP2_SP3	N	C[5]	S	3:4:4:	3:3:3:	3:3:1:1:	C[5]-3:S-4:C-4:	C[5,6a]-3:C[5]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5,6a]C[5])(SC[6a]OO)(CH3)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]H)(NCS)	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5,6a]C[5])(SC[6a]OO)(CH3)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]H)(NCS){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[5]C)(O)2	116.9990	0.000	1	116.9990	0.000	1	117.5375	0.580	2	117.2187	0.595	3	118.3011	2.912	9	118.0753	2.584	11
956	818	952	0:SP3_SP2_SP3	N	C[5]	S	3:4:4:	4:3:3:	3:3:1:1:	C[5]-3:C-4:S-4:	C[4,5]-4:C[5]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[4,5]C[5])(CC[6a]HH)(SC[6a]OO)	C[5](C[4,5]C[5,6a]C[4]2)(C[5]C[5,6a]H)(NCS)	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[4,5]C[5])(CC[6a]HH)(SC[6a]OO)	C[5](C[4,5]C[5,6a]C[4]2)(C[5]C[5,6a]H)(NCS){1|C<4>,3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(NC[5]C)(O)2	120.7910	0.000	1	120.7910	0.000	1	120.7910	0.000	1	118.6683	7.170	3	118.3011	2.912	9	118.0753	2.584	11
956	818	952	0:SP3_SP2_SP3	N	C[5]	S	3:4:4:	4:3:3:	3:3:1:1:	C[5]-3:C-4:S-4:	C[5]-4:C[5]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2)(CC[6a]HH)(SC[6a]OO)	C[5](C[5]C[5a]C[5]H)(C[5]C[6a]C[5])(NCS)	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5]2)(CC[6a]HH)(SC[6a]OO)	C[5](C[5]C[5a]C[5]H)(C[5]C[6a]C[5])(NCS){4|C<3>,4|H<1>}	S(C[6a]C[6a]2)(NC[5]C)(O)2	119.5540	0.000	1	119.5540	0.000	1	119.5540	0.000	1	118.6683	7.170	3	118.3011	2.912	9	118.0753	2.584	11
956	818	952	0:SP3_SP2_SP3	N	C[5]	S	3:4:4:	4:3:3:	3:3:1:1:	C[5]-3:S-4:C-4:	C[5]-4:C[5]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2)(SC[6a]OO)(CH3)	C[5](C[5]C[6a]C[5]O)(C[5]C[5]H)(NCS)	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5]2)(SC[6a]OO)(CH3)	C[5](C[5]C[6a]C[5]O)(C[5]C[5]H)(NCS){2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(NC[5]C)(O)2	115.6600	0.000	1	115.6600	0.000	1	115.6600	0.000	1	118.6683	7.170	3	118.3011	2.912	9	118.0753	2.584	11
956	818	956	0:SP2_SP2_SP2	N	C[5]	N	3:3:1:	3:3:3:	3:3:1:	C[5]-3:N-3:H-1:	N[5]-3:N[5]-3:N-3:	C[6a]-3:N-3:H-1:	N(C[5]N[5]2)(NC[6a]H)(H)	C[5](N[5]C[5]N)(N[5]N[5]H)(NHN)	N(C[6a]N[6a]2)(NC[5]H)(H)	N(C[5]N[5]2)(NC[6a]H)(H)	C[5](N[5]C[5]N)(N[5]N[5]H)(NHN){1|H<1>}	N(C[6a]N[6a]2)(NC[5]H)(H)	118.0380	0.000	1	118.0380	0.000	1	118.0380	0.000	1	118.0380	0.000	1	118.0380	0.000	1	118.0380	0.000	1
956	818	956	0:SP2_SP2_SP3	N	C[5]	N	3:3:1:	3:2:3:	3:1:1:	C[5]-3:N-3:H-1:	N[5]-3:N[5]-2:N-3:	N-3:H-1:H-1:	N(C[5]N[5]2)(NHH)(H)	C[5](N[5]C[5]N)(N[5]N[5])(NHN)	N(NC[5]H)(H)2	N(C[5]N[5]2)(NHH)(H)	C[5](N[5]C[5]N)(N[5]N[5])(NHN){2|H<1>}	N(NC[5]H)(H)2	114.9080	0.000	1	114.9080	0.000	1	114.9080	0.000	1	114.9080	0.000	1	117.4950	4.546	7	117.4950	4.546	7
956	818	956	0:SP2_SP2_SP3	N	C[5]	N	3:3:1:	3:2:3:	4:3:1:	C[5]-3:N-3:H-1:	N[5]-3:S[5]-2:N-3:	S-4:N-3:H-1:	N(C[5]N[5]S[5])(NHS)(H)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHN)	N(SC[6a]OO)(NC[5]H)(H)	N(C[5]N[5]S[5])(NHS)(H)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHN){2|C<3>}	N(SC[6a]OO)(NC[5]H)(H)	116.5830	0.000	1	116.5830	0.000	1	116.5830	0.000	1	116.5830	0.000	1	117.4950	4.546	7	117.4950	4.546	7
956	818	956	0:SP2_SP2_SP3	N	C[5]	N	3:3:1:	3:3:3:	3:1:1:	C[5]-3:N-3:H-1:	N[5]-3:N[5]-3:N-3:	N-3:H-1:H-1:	N(C[5]N[5]2)(NHH)(H)	C[5](N[5]C[5]N)(N[5]N[5]H)(NHN)	N(NC[5]H)(H)2	N(C[5]N[5]2)(NHH)(H)	C[5](N[5]C[5]N)(N[5]N[5]H)(NHN){1|H<1>}	N(NC[5]H)(H)2	118.0943	2.930	3	118.0943	8.586	3	118.0943	8.586	3	118.0943	8.586	3	117.4950	4.546	7	117.4950	4.546	7
956	818	956	0:SP2_SP2_SP3	N	C[5]	N	3:3:1:	3:4:3:	3:3:1:	C[5]-3:N-3:H-1:	C[5]-3:C[5]-4:N-3:	C[6a]-3:N-3:H-1:	N(C[5]C[5]2)(NC[6a]H)(H)	C[5](C[5]C[6a]C[5])(C[5]O[5]HH)(NHN)	N(C[6a]C[6a]2)(NC[5]H)(H)	N(C[5]C[5]2)(NC[6a]H)(H)	C[5](C[5]C[6a]C[5])(C[5]O[5]HH)(NHN){1|O<1>,2|C<3>}	N(C[6a]C[6a]2)(NC[5]H)(H)	118.5070	0.000	1	118.5070	0.000	1	118.5070	0.000	1	118.5070	0.000	1	117.4950	4.546	7	117.4950	4.546	7
956	818	956	0:SP2_SP2_SP3	N	C[5]	N	3:4:3:	4:3:3:	3:1:1:	C[5]-3:S-4:N-3:	C[5]-4:C[5]-3:N-3:	N-3:H-1:H-1:	N(C[5]C[5]2)(SC[6a]OO)(NHH)	C[5](C[5]O[5]HO)(C[5]C[5]Br)(NNS)	N(NC[5]S)(H)2	N(C[5]C[5]2)(SC[6a]OO)(NHH)	C[5](C[5]O[5]HO)(C[5]C[5]Br)(NNS){1|O<1>}	N(NC[5]S)(H)2	118.1840	0.000	1	118.1840	0.000	1	118.1840	0.000	1	118.1840	0.000	1	117.4950	4.546	7	117.4950	4.546	7
956	818	956	0:SP3_SP2_SP2	N	C[5]	N	3:3:1:	3:2:3:	3:1:1:	C[5]-3:N-3:H-1:	C[5]-3:N[5]-2:N-3:	N-3:O-1:O-1:	N(C[5]C[5]N[5])(NOO)(H)	C[5](C[5]C[5]N[5])(N[5]O[5])(NHN)	N(NC[5]H)(O)2	N(C[5]C[5]N[5])(NOO)(H)	C[5](C[5]C[5]N[5])(N[5]O[5])(NHN){1|C<3>,1|N<3>,1|O<1>}	N(NC[5]H)(O)2	118.9670	0.262	2	118.9670	0.068	2	118.9670	0.068	2	118.9670	0.068	2	118.9670	0.068	2	118.9670	0.068	2
956	818	956	0:SP3_SP2_SP3	N	C[5]	N	3:3:1:	2:2:3:	3:3:1:	C[5]-3:N-3:H-1:	N[5]-2:N[5]-2:N-3:	C[5]-3:N-3:H-1:	N(C[5]N[5]2)(NC[5]H)(H)	C[5](N[5]N[5])2(NHN)	N(C[5]N[5]2)(NC[5]H)(H)	N(C[5]N[5]2)(NC[5]H)(H)	C[5](N[5]N[5])2(NHN)	N(C[5]N[5]2)(NC[5]H)(H)	115.7650	3.978	2	115.7650	15.826	2	115.7650	15.826	2	115.7650	15.826	2	115.7650	15.826	2	115.7650	15.826	2
956	830	830	0:SP3_SP-NON_SP-NON	N	F	F	4:1:1:	3:	3:	C-4:F-1:F-1:	N-3:	N-3:	N(CC[6a]3)(F)2	F(NCF)	F(NCF)	N(CC[6a]3)(F)2	F(NCF)	F(NCF)	99.9460	0.000	1	99.9460	0.000	1	99.9460	0.000	1	99.9460	0.000	1	99.9460	0.000	1	99.9460	0.000	1
956	830	952	0:SP3_SP-NON_SP3	N	F	S	4:4:1:	3:	4:3:1:1:	S-4:S-4:F-1:	N-3:	C-4:N-3:O-1:O-1:	N(SCOO)2(F)	F(NSS)	S(CF3)(NFS)(O)2	N(SCOO)2(F)	F(NSS)	S(CF3)(NFS)(O)2	111.1205	0.667	2	111.1205	0.445	2	111.1205	0.445	2	111.1205	0.445	2	111.1205	0.445	2	111.1205	0.445	2
956	846	951	0:SP2_SP-NON_SP2	N	C[4]	H	3:3:1:	3:3:3:	3:	C[6a]-3:C[4]-3:H-1:	N[4]-3:N[4]-3:N-3:	N-3:	N(C[6a]C[6a]2)(C[4]N[4]2)(H)	C[4](N[4]As[4]C[6a])2(NC[6a]H)	H(NC[6a]C[4])	N(C[6a]C[6a]2)(C[4]N[4]2)(H)	C[4](N[4]As[4]C[6a])2(NC[6a]H){1|Cl<1>,4|C<3>}	H(NC[6a]C[4])	118.1520	0.000	1	118.1520	0.000	1	118.1520	0.000	1	118.1520	0.000	1	117.5148	5.825	11	117.5148	5.825	11
956	846	951	0:SP2_SP-NON_SP2	N	C[4]	H	3:4:1:	3:3:3:	3:	C[4]-3:C-4:H-1:	C[4]-3:C[4]-3:N-3:	N-3:	N(C[4]C[4]2)(CC3)(H)	C[4](C[4]C[4]N)(C[4]C[4]S)(NCH)	H(NC[4]C)	N(C[4]C[4]2)(CC3)(H)	C[4](C[4]C[4]N)(C[4]C[4]S)(NCH){1|S<1>}	H(NC[4]C)	114.2770	1.201	2	114.2770	1.442	2	117.0165	4.955	6	117.0754	4.465	8	117.5148	5.825	11	117.5148	5.825	11
956	846	951	0:SP2_SP-NON_SP2	N	C[4]	H	3:4:1:	3:3:3:	3:	C[4]-3:C-4:H-1:	C[4]-3:C[4]-3:N-3:	N-3:	N(C[4]C[4]2)(CCHH)(H)	C[4](C[4]C[4]O)2(NCH)	H(NC[4]C)	N(C[4]C[4]2)(CCHH)(H)	C[4](C[4]C[4]O)2(NCH){1|O<1>}	H(NC[4]C)	118.3863	0.523	4	118.3863	0.273	4	117.0165	4.955	6	117.0754	4.465	8	117.5148	5.825	11	117.5148	5.825	11
956	846	951	0:SP2_SP-NON_SP2	N	C[4]	H	3:4:1:	3:3:3:	3:	C[4]-3:C-4:H-1:	N[4]-3:N[4]-3:N-3:	N-3:	N(C[4]N[4]2)(CCCH)(H)	C[4](N[4]C[6a]B[4])(N[4]B[4]C)(NCH)	H(NC[4]C)	N(C[4]N[4]2)(CCCH)(H)	C[4](N[4]C[6a]B[4])(N[4]B[4]C)(NCH){2|C<3>,2|C<4>}	H(NC[4]C)	119.0400	0.000	1	119.0400	0.000	1	117.2520	6.394	2	117.0754	4.465	8	117.5148	5.825	11	117.5148	5.825	11
956	846	951	0:SP2_SP-NON_SP2	N	C[4]	H	3:4:1:	3:3:3:	3:	C[4]-3:C-4:H-1:	N[4]-3:N[4]-3:N-3:	N-3:	N(C[4]N[4]2)(CCCH)(H)	C[4](N[4]Nb[3,4]C[6a])(N[4]Nb[3,4]C)(NCH)	H(NC[4]C)	N(C[4]N[4]2)(CCCH)(H)	C[4](N[4]Nb[3,4]C[6a])(N[4]Nb[3,4]C)(NCH){1|N<2>,2|C<3>,3|C<4>}	H(NC[4]C)	115.4640	0.000	1	115.4640	0.000	1	117.2520	6.394	2	117.0754	4.465	8	117.5148	5.825	11	117.5148	5.825	11
956	846	951	0:SP2_SP-NON_SP2	N	C[4]	H	4:3:1:	3:3:3:	3:	C[6]-4:C[4]-3:H-1:	C[4]-3:C[4]-3:N-3:	N-3:	N(C[6]C[6]2H)(C[4]C[4]2)(H)	C[4](C[4]C[4]N)(C[4]C[4]S)(NC[6]H)	H(NC[4]C[6])	N(C[6]C[6]2H)(C[4]C[4]2)(H)	C[4](C[4]C[4]N)(C[4]C[4]S)(NC[6]H){1|S<1>}	H(NC[4]C[6])	118.9540	4.572	2	118.9540	20.905	2	118.9540	20.905	2	118.9540	20.905	2	117.5148	5.825	11	117.5148	5.825	11
956	846	952	0:SP2_SP2_SP3	N	C[4]	S	3:4:4:	3:4:3:	3:3:1:1:	C[4]-3:C-4:S-4:	C[4]-3:C[4]-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[4]C[4]2)(CC[6a]HH)(SC[6a]OO)	C[4](C[4]C[6a]C[4])(C[4]C[4]CH)(NCS)	S(C[6a]C[6a]2)(NC[4]C)(O)2	N(C[4]C[4]2)(CC[6a]HH)(SC[6a]OO)	C[4](C[4]C[6a]C[4])(C[4]C[4]CH)(NCS){1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[4]C)(O)2	117.6600	0.000	1	117.6600	0.000	1	117.6600	0.000	1	117.6600	0.000	1	120.8110	19.858	2	120.8110	19.858	2
956	846	952	0:SP2_SP2_SP3	N	C[4]	S	3:4:4:	4:3:3:	3:3:1:1:	C[4]-3:C-4:S-4:	C[4]-4:C[4]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[4]C[4]2)(CC[6a]HH)(SC[6a]OO)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]C)(NCS)	S(C[6a]C[6a]2)(NC[4]C)(O)2	N(C[4]C[4]2)(CC[6a]HH)(SC[6a]OO)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]C)(NCS){1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[4]C)(O)2	123.9620	0.000	1	123.9620	0.000	1	123.9620	0.000	1	123.9620	0.000	1	120.8110	19.858	2	120.8110	19.858	2
956	846	952	0:SP3_SP2_SP3	N	C[4]	S	3:4:4:	4:3:3:	3:3:1:1:	C[4]-3:C-4:S-4:	C[4,6]-4:C[4]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[4]C[4,6]C[4])(CC[6a]HH)(SC[6a]OO)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]C)(NCS)	S(C[6a]C[6a]2)(NC[4]C)(O)2	N(C[4]C[4,6]C[4])(CC[6a]HH)(SC[6a]OO)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]C)(NCS){1|H<1>,1|O<1>,2|C<4>}	S(C[6a]C[6a]2)(NC[4]C)(O)2	120.8240	0.000	1	120.8240	0.000	1	120.8240	0.000	1	120.8240	0.000	1	120.8240	0.000	1	120.8240	0.000	1
956	849	880	0:SP3_SP3_SP3	N	P[6]	Si	4:4:4:	2:2:3:1:	3:4:4:4:	P[6]-4:Si-4:C-4:	N[6]-2:N[6]-2:N-3:Cl-1:	N-3:C-4:C-4:C-4:	N(P[6]N[6]2Cl)(SiC3)(CH3)	P[6](N[6]P[6])2(NSiC)(Cl)	Si(NP[6]C)(CH3)3	N(P[6]N[6]2Cl)(SiC3)(CH3)	P[6](N[6]P[6])2(NSiC)(Cl){1|Cl<1>,1|N<2>,3|N<3>}	Si(NP[6]C)(CH3)3	123.0960	0.000	1	123.0960	0.000	1	123.0960	0.000	1	123.0960	0.000	1	122.9853	0.090	3	122.9853	0.090	3
956	849	880	0:SP3_SP3_SP3	N	P[6]	Si	4:4:4:	2:2:3:3:	3:4:4:4:	P[6]-4:Si-4:C-4:	N[6]-2:N[6]-2:N-3:N-3:	N-3:C-4:C-4:C-4:	N(P[6]N[6]2N)(SiC3)(CH3)	P[6](N[6]P[6])2(NSiC)2	Si(NP[6]C)(CH3)3	N(P[6]N[6]2N)(SiC3)(CH3)	P[6](N[6]P[6])2(NSiC)2{2|Cl<1>,1|N<2>,2|N<3>}	Si(NP[6]C)(CH3)3	123.2140	0.000	1	123.2140	0.000	1	123.2140	0.000	1	123.2140	0.000	1	122.9853	0.090	3	122.9853	0.090	3
956	849	880	0:SP3_SP3_SP3	N	P[6]	Si	4:4:4:	3:2:3:1:	3:4:4:4:	P[6]-4:Si-4:C-4:	C[6,6a]-3:S[6]-2:N-3:S-1:	N-3:C-4:C-4:C-4:	N(P[6]C[6,6a]S[6]S)(SiC3)(CH3)	P[6](C[6,6a]C[6,6,6a]C[6a])(S[6]P[6])(NSiC)(S)	Si(NP[6]C)(CH3)3	N(P[6]C[6,6a]S[6]S)(SiC3)(CH3)	P[6](C[6,6a]C[6,6,6a]C[6a])(S[6]P[6])(NSiC)(S){1|H<1>,1|S<1>,1|S<2>,3|C<3>}	Si(NP[6]C)(CH3)3	122.6460	0.000	1	122.6460	0.000	1	122.6460	0.000	1	122.6460	0.000	1	122.9853	0.090	3	122.9853	0.090	3
956	849	930	0:SP2_SP2_SP3	N	P[6]	C	4:3:1:	3:3:3:1:	3:3:1:	P[6]-4:C-3:H-1:	N[6]-3:N[6]-3:N-3:O-1:	C[6a]-3:N-3:O-1:	N(P[6]N[6]2O)(CC[6a]O)(H)	P[6](N[6]C[6]H)2(NCH)(O)	C(C[6a]C[6a]2)(NP[6]H)(O)	N(P[6]N[6]2O)(CC[6a]O)(H)	P[6](N[6]C[6]H)2(NCH)(O){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(NP[6]H)(O)	123.8160	0.000	1	123.8160	0.000	1	123.8160	0.000	1	123.8160	0.000	1	121.6850	1.875	5	121.6850	1.875	5
956	849	930	0:SP2_SP2_SP3	N	P[6]	C	4:3:1:	3:3:3:1:	3:4:1:	P[6]-4:C-3:H-1:	N[6]-3:N[6]-3:N-3:O-1:	N-3:C-4:O-1:	N(P[6]N[6]2O)(CCO)(H)	P[6](N[6]C[6]H)2(NCH)(O)	C(NP[6]H)(CF3)(O)	N(P[6]N[6]2O)(CCO)(H)	P[6](N[6]C[6]H)2(NCH)(O){1|C<4>,4|H<1>}	C(NP[6]H)(CF3)(O)	121.1820	0.000	2	121.1820	0.000	2	121.1820	0.000	2	121.1820	0.000	2	121.6850	1.875	5	121.6850	1.875	5
956	849	930	0:SP2_SP2_SP3	N	P[6]	C	4:3:2:	3:2:3:3:	3:1:1:	P[6]-4:C-3:C-2:	N[6]-3:N[6]-2:N-3:N-3:	N-3:H-1:H-1:	N(P[6]N[6]2N)(CHH)(CH)	P[6](N[6]P[6,6]H)(N[6]P[6])(NCC)2	C(NP[6]C)(H)2	N(P[6]N[6]2N)(CHH)(CH)	P[6](N[6]P[6,6]H)(N[6]P[6])(NCC)2{1|N<2>,4|N<3>}	C(NP[6]C)(H)2	122.0760	0.000	1	122.0760	0.000	1	122.0760	0.000	1	122.0760	0.000	1	121.6850	1.875	5	121.6850	1.875	5
956	849	930	0:SP2_SP2_SP3	N	P[6]	C	4:4:3:	2:2:3:3:	3:1:1:	P[6]-4:C-4:C-3:	N[6]-2:N[6]-2:N-3:N-3:	N-3:H-1:H-1:	N(P[6]N[6]2N)(CH3)(CHH)	P[6](N[6]P[6,6])(N[6]P[6])(NCC)2	C(NP[6]C)(H)2	N(P[6]N[6]2N)(CH3)(CHH)	P[6](N[6]P[6,6])(N[6]P[6])(NCC)2{5|N<3>}	C(NP[6]C)(H)2	120.1690	0.000	1	120.1690	0.000	1	120.1690	0.000	1	120.1690	0.000	1	121.6850	1.875	5	121.6850	1.875	5
956	849	941	0:SP2_SP2_SP3	N	P[6]	N	4:2:1:	2:2:3:1:	3:3:	P[6]-4:N-2:H-1:	O[6]-2:O[6]-2:N-3:O-1:	C-3:N-3:	N(P[6]O[6]2O)(NC)(H)	P[6](O[6]C[6])2(NHN)(O)	N(CC[6a]H)(NP[6]H)	N(P[6]O[6]2O)(NC)(H)	P[6](O[6]C[6])2(NHN)(O){1|C<3>,1|C<4>,3|H<1>}	N(CC[6a]H)(NP[6]H)	118.8220	0.000	1	118.8220	0.000	1	118.8220	0.000	1	118.8220	0.000	1	113.6223	5.701	9	113.6223	5.701	9
956	849	941	0:SP2_SP2_SP3	N	P[6]	N	4:4:2:	2:2:3:3:	3:3:	P[6]-4:C-4:N-2:	N[6]-2:N[6]-2:N-3:N-3:	C-3:N-3:	N(P[6]N[6]2N)(CH3)(NC)	P[6](N[6]C[6])2(NCN)2	N(CC[6a]H)(NP[6]C)	N(P[6]N[6]2N)(CH3)(NC)	P[6](N[6]C[6])2(NCN)2{1|N<2>,2|N<3>}	N(CC[6a]H)(NP[6]C)	112.7300	2.150	2	112.7300	4.621	2	112.9724	2.170	8	112.9724	2.170	8	113.6223	5.701	9	113.6223	5.701	9
956	849	941	0:SP2_SP2_SP3	N	P[6]	N	4:4:2:	2:2:3:3:	3:3:	P[6]-4:C-4:N-2:	N[6]-2:N[6]-2:N-3:N-3:	C-3:N-3:	N(P[6]N[6]2N)(CH3)(NC)	P[6](N[6]P[6])2(NCN)2	N(CC[6a]H)(NP[6]C)	N(P[6]N[6]2N)(CH3)(NC)	P[6](N[6]P[6])2(NCN)2{1|N<2>,4|N<3>}	N(CC[6a]H)(NP[6]C)	112.9510	2.626	2	113.0532	2.082	6	112.9724	2.170	8	112.9724	2.170	8	113.6223	5.701	9	113.6223	5.701	9
956	849	941	0:SP2_SP2_SP3	N	P[6]	N	4:4:2:	2:2:3:3:	3:3:	P[6]-4:C-4:N-2:	N[6]-2:N[6]-2:N-3:N-3:	C-3:N-3:	N(P[6]N[6]2N)(CH3)(NC)	P[6](N[6]P[6])2(NCN)2	N(CC[6a]H)(NP[6]C)	N(P[6]N[6]2N)(CH3)(NC)	P[6](N[6]P[6])2(NCN)2{1|N<2>,4|O<2>}	N(CC[6a]H)(NP[6]C)	113.1042	1.078	4	113.0532	2.082	6	112.9724	2.170	8	112.9724	2.170	8	113.6223	5.701	9	113.6223	5.701	9
956	849	951	0:SP2_SP-NON_SP3	N	P[6,6]	H	4:4:1:	4:4:3:3:	3:	P[6,6]-4:C-4:H-1:	C[6,6]-4:C[6,6]-4:P-3:N-3:	N-3:	N(P[6,6]C[6,6]2P)(CCCH)(H)	P[6,6](C[6,6]C[6]2H)2(PC[6a]2)(NCH)	H(NP[6,6]C)	N(P[6,6]C[6,6]2P)(CCCH)(H)	P[6,6](C[6,6]C[6]2H)2(PC[6a]2)(NCH){2|C<4>,8|H<1>}	H(NP[6,6]C)	116.9260	0.000	1	116.9260	0.000	1	116.9260	0.000	1	116.9260	0.000	1	116.9260	0.000	1	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	3:4:1:	2:2:3:1:	3:	C[6a]-3:P[6]-4:H-1:	O[6]-2:O[6]-2:N-3:O-1:	N-3:	N(C[6a]C[6a]2)(P[6]O[6]2O)(H)	P[6](O[6]C[5,6])(O[6]C[6])(NC[6a]H)(O)	H(NC[6a]P[6])	N(C[6a]C[6a]2)(P[6]O[6]2O)(H)	P[6](O[6]C[5,6])(O[6]C[6])(NC[6a]H)(O){2|C<4>,3|H<1>}	H(NC[6a]P[6])	113.1690	0.000	1	113.1690	0.000	1	113.6057	0.167	3	113.6057	0.167	3	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	3:4:1:	2:2:3:1:	3:	C[6a]-3:P[6]-4:H-1:	O[6]-2:O[6]-2:N-3:O-1:	N-3:	N(C[6a]C[6a]N[6a])(P[6]O[6]2O)(H)	P[6](O[6]C[6])2(NC[6a]H)(O)	H(NC[6a]P[6])	N(C[6a]C[6a]N[6a])(P[6]O[6]2O)(H)	P[6](O[6]C[6])2(NC[6a]H)(O){1|C<3>,1|C<4>,3|H<1>}	H(NC[6a]P[6])	113.8240	0.218	2	113.8240	0.047	2	113.6057	0.167	3	113.6057	0.167	3	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	3:4:1:	2:2:3:2:	3:	C[6a]-3:P[6]-4:H-1:	N[6]-2:N[6]-2:N-3:N-2:	N-3:	N(C[6a]C[6a]2)(P[6]N[6]2N)(H)	P[6](N[6]P[6])2(NC[6a]H)(NC[6a])	H(NC[6a]P[6])	N(C[6a]C[6a]2)(P[6]N[6]2N)(H)	P[6](N[6]P[6])2(NC[6a]H)(NC[6a]){4|Cl<1>,1|N<2>}	H(NC[6a]P[6])	114.9900	0.000	1	114.9900	0.000	1	114.9900	0.000	1	114.7596	7.925	8	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	3:4:1:	2:2:3:2:	3:	C[6a]-3:P[6]-4:H-1:	N[6]-2:N[6]-2:N-3:O-2:	N-3:	N(C[6a]C[6a]2)(P[6]N[6]2O)(H)	P[6](N[6]P[6])2(NC[6a]H)(OC)	H(NC[6a]P[6])	N(C[6a]C[6a]2)(P[6]N[6]2O)(H)	P[6](N[6]P[6])2(NC[6a]H)(OC){1|N<2>,1|N<3>,1|O<2>,2|C<3>}	H(NC[6a]P[6])	114.4685	1.180	2	113.3610	4.376	3	114.7267	9.236	7	114.7596	7.925	8	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	3:4:1:	2:2:3:2:	3:	C[6a]-3:P[6]-4:H-1:	N[6]-2:N[6]-2:N-3:O-2:	N-3:	N(C[6a]C[6a]2)(P[6]N[6]2O)(H)	P[6](N[6]P[6])2(NC[6a]H)(OC)	H(NC[6a]P[6])	N(C[6a]C[6a]2)(P[6]N[6]2O)(H)	P[6](N[6]P[6])2(NC[6a]H)(OC){1|N<2>,2|C<3>,2|O<2>}	H(NC[6a]P[6])	111.1460	0.000	1	113.3610	4.376	3	114.7267	9.236	7	114.7596	7.925	8	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	3:4:1:	2:2:3:2:	3:	C[6a]-3:P[6]-4:H-1:	N[6]-2:N[6]-2:N-3:O-2:	N-3:	N(C[6a]C[6a]2)(P[6]N[6]2O)(H)	P[6](N[6]P[6])2(NC[6a]H)(OP[6])	H(NC[6a]P[6])	N(C[6a]C[6a]2)(P[6]N[6]2O)(H)	P[6](N[6]P[6])2(NC[6a]H)(OP[6]){4|Cl<1>,1|N<2>}	H(NC[6a]P[6])	115.7510	3.506	4	115.7510	12.290	4	114.7267	9.236	7	114.7596	7.925	8	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	3:4:1:	2:2:3:3:	3:	C[6a]-3:P[6]-4:H-1:	N[6]-2:N[6]-2:N-3:N-3:	N-3:	N(C[6a]C[6a]2)(P[6]N[6]2N)(H)	P[6](N[6]P[6])2(NC[6a]H)2	H(NC[6a]P[6])	N(C[6a]C[6a]2)(P[6]N[6]2N)(H)	P[6](N[6]P[6])2(NC[6a]H)2{4|Cl<1>,1|N<2>}	H(NC[6a]P[6])	115.2287	2.664	9	115.2287	7.095	9	115.2287	7.095	9	115.2287	7.095	9	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:P[6]-4:H-1:	N[6]-3:N[6]-3:N-3:O-1:	N-3:	N(C[6a]C[6a]2)(P[6]N[6]2O)(H)	P[6](N[6]C[6]H)2(NC[6a]H)(O)	H(NC[6a]P[6])	N(C[6a]C[6a]2)(P[6]N[6]2O)(H)	P[6](N[6]C[6]H)2(NC[6a]H)(O){1|C<4>,4|H<1>}	H(NC[6a]P[6])	117.0350	0.000	1	117.0350	0.000	1	117.0350	0.000	1	117.0350	0.000	1	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	4:2:1:	2:2:3:1:	3:	P[6]-4:N-2:H-1:	O[6]-2:O[6]-2:N-3:O-1:	N-3:	N(P[6]O[6]2O)(NC)(H)	P[6](O[6]C[6])2(NHN)(O)	H(NP[6]N)	N(P[6]O[6]2O)(NC)(H)	P[6](O[6]C[6])2(NHN)(O){1|C<3>,1|C<4>,3|H<1>}	H(NP[6]N)	122.7590	0.000	1	122.7590	0.000	1	122.7590	0.000	1	122.7590	0.000	1	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	4:3:1:	3:3:3:1:	3:	P[6]-4:C-3:H-1:	N[6]-3:N[6]-3:N-3:O-1:	N-3:	N(P[6]N[6]2O)(CCO)(H)	P[6](N[6]C[6]H)2(NCH)(O)	H(NP[6]C)	N(P[6]N[6]2O)(CCO)(H)	P[6](N[6]C[6]H)2(NCH)(O){1|C<4>,4|H<1>}	H(NP[6]C)	119.7770	0.000	2	119.7770	0.000	2	119.7957	0.001	3	119.7957	0.001	3	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	4:3:1:	3:3:3:1:	3:	P[6]-4:C-3:H-1:	N[6]-3:N[6]-3:N-3:O-1:	N-3:	N(P[6]N[6]2O)(CC[6a]O)(H)	P[6](N[6]C[6]H)2(NCH)(O)	H(NP[6]C)	N(P[6]N[6]2O)(CC[6a]O)(H)	P[6](N[6]C[6]H)2(NCH)(O){1|C<4>,4|H<1>}	H(NP[6]C)	119.8330	0.000	1	119.8330	0.000	1	119.7957	0.001	3	119.7957	0.001	3	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	4:4:1:	2:2:2:3:	3:	P[6]-4:C-4:H-1:	N[6]-2:N[6]-2:O-2:N-3:	N-3:	N(P[6]N[6]2O)(CCCH)(H)	P[6](N[6]P[6])2(OP[6])(NCH)	H(NP[6]C)	N(P[6]N[6]2O)(CCCH)(H)	P[6](N[6]P[6])2(OP[6])(NCH){4|Cl<1>,1|N<2>}	H(NP[6]C)	117.1180	0.000	1	117.1180	0.000	1	117.1180	0.000	1	117.1180	0.000	1	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	4:4:1:	2:2:3:1:	3:	P[6]-4:C-4:H-1:	N[6]-2:N[6]-2:N-3:Cl-1:	N-3:	N(P[6]N[6]2Cl)(CC3)(H)	P[6](N[6]P[6])2(NCH)(Cl)	H(NP[6]C)	N(P[6]N[6]2Cl)(CC3)(H)	P[6](N[6]P[6])2(NCH)(Cl){4|Cl<1>,1|N<2>}	H(NP[6]C)	114.4950	0.000	1	114.4950	0.000	1	114.4950	0.000	1	115.3287	1.718	4	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	4:4:1:	2:2:3:1:	3:	P[6]-4:C-4:H-1:	O[6]-2:O[6]-2:N-3:O-1:	N-3:	N(P[6]O[6]2O)(CCHH)(H)	P[6](O[6]C[6])2(NCH)(O)	H(NP[6]C)	N(P[6]O[6]2O)(CCHH)(H)	P[6](O[6]C[6])2(NCH)(O){1|C<3>,1|C<4>,3|H<1>}	H(NP[6]C)	117.2430	0.000	1	117.2430	0.000	1	117.2430	0.000	1	115.3287	1.718	4	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	4:4:1:	2:2:3:1:	3:	P[6]-4:C-4:H-1:	O[6]-2:O[6]-2:N-3:S-1:	N-3:	N(P[6]O[6]2S)(CCHH)(H)	P[6](O[6]C[6])2(NCH)(S)	H(NP[6]C)	N(P[6]O[6]2S)(CCHH)(H)	P[6](O[6]C[6])2(NCH)(S){1|C<4>,4|H<1>}	H(NP[6]C)	114.7885	0.459	2	114.7885	0.211	2	114.7885	0.211	2	115.3287	1.718	4	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	4:4:1:	2:2:3:2:	3:	C[6]-4:P[6]-4:H-1:	N[6]-2:N[6]-2:N-3:N-2:	N-3:	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6])2(NC[6]H)(NC[6])	H(NC[6]P[6])	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6])2(NC[6]H)(NC[6]){2|Cl<1>,1|N<3>,2|N<2>}	H(NC[6]P[6])	115.0370	0.305	2	115.0370	0.093	2	115.0370	0.093	2	115.4167	6.427	4	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	4:4:1:	2:2:3:2:	3:	P[6]-4:C-4:H-1:	N[6]-2:N[6]-2:N-3:O-2:	N-3:	N(P[6]N[6]2O)(CC3)(H)	P[6](N[6]P[6])2(NCH)(OC)	H(NP[6]C)	N(P[6]N[6]2O)(CC3)(H)	P[6](N[6]P[6])2(NCH)(OC){1|O<2>,2|C<3>,2|N<2>}	H(NP[6]C)	112.7460	0.000	1	112.7460	0.000	1	115.7965	18.611	2	115.4167	6.427	4	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	4:4:1:	2:2:3:2:	3:	P[6]-4:C-4:H-1:	N[6]-2:N[6]-2:N-3:O-2:	N-3:	N(P[6]N[6]2O)(CCHH)(H)	P[6](N[6]P[6])2(NCH)(OC)	H(NP[6]C)	N(P[6]N[6]2O)(CCHH)(H)	P[6](N[6]P[6])2(NCH)(OC){3|Cl<1>,1|N<2>,1|O<2>}	H(NP[6]C)	118.8470	0.000	1	118.8470	0.000	1	115.7965	18.611	2	115.4167	6.427	4	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	4:4:1:	2:2:3:3:	3:	P[6]-4:C-4:H-1:	N[6]-2:N[6]-2:N-3:N-3:	N-3:	N(P[6]N[6]2N)(CC3)(H)	P[6](N[6]P[6,6])(N[6]P[6])(NCH)2	H(NP[6]C)	N(P[6]N[6]2N)(CC3)(H)	P[6](N[6]P[6,6])(N[6]P[6])(NCH)2{1|N<2>,4|N<3>}	H(NP[6]C)	112.3540	0.000	1	112.3540	0.000	1	113.7663	4.613	3	113.7663	4.613	3	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	4:4:1:	2:2:3:3:	3:	P[6]-4:C-4:H-1:	N[6]-2:N[6]-2:N-3:N-3:	N-3:	N(P[6]N[6]2N)(CC3)(H)	P[6](N[6]P[6])2(NCH)2	H(NP[6]C)	N(P[6]N[6]2N)(CC3)(H)	P[6](N[6]P[6])2(NCH)2{1|N<2>,4|N<3>}	H(NP[6]C)	114.4725	2.497	2	114.4725	6.234	2	113.7663	4.613	3	113.7663	4.613	3	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	4:4:1:	3:2:3:2:	3:	C[6]-4:P[6]-4:H-1:	N[6]-3:N[6]-2:N-3:N-2:	N-3:	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6]C)(N[6]P[6])(NC[6]H)(NC[6])	H(NC[6]P[6])	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6]C)(N[6]P[6])(NC[6]H)(NC[6]){1|N<2>,4|N<3>}	H(NC[6]P[6])	116.5140	0.000	2	116.5140	0.000	2	116.5140	0.000	2	116.5140	0.000	2	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	4:4:1:	3:2:3:3:	3:	C[6]-4:P[6]-4:H-1:	N[6]-3:N[6]-2:N-3:N-3:	N-3:	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6]C)(N[6]P[6])(NC[6]H)2	H(NC[6]P[6])	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6]C)(N[6]P[6])(NC[6]H)2{1|N<2>,4|N<3>}	H(NC[6]P[6])	113.4120	0.000	2	117.9460	17.478	7	117.9460	17.478	7	118.0980	18.668	11	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	4:4:1:	3:2:3:3:	3:	C[6]-4:P[6]-4:H-1:	N[6]-3:N[6]-2:N-3:N-3:	N-3:	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6]C)(N[6]P[6])(NC[6]H)2	H(NC[6]P[6])	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6]C)(N[6]P[6])(NC[6]H)2{2|Cl<1>,1|N<2>,2|N<3>}	H(NC[6]P[6])	118.2500	0.000	1	117.9460	17.478	7	117.9460	17.478	7	118.0980	18.668	11	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	4:4:1:	3:2:3:3:	3:	C[6]-4:P[6]-4:H-1:	N[6]-3:N[6]-2:N-3:N-3:	N-3:	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6]C)(N[6]P[6])(NC[6]H)2	H(NC[6]P[6])	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6]C)(N[6]P[6])(NC[6]H)2{2|N<2>,3|N<3>}	H(NC[6]P[6])	120.1370	3.850	4	117.9460	17.478	7	117.9460	17.478	7	118.0980	18.668	11	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP2_SP-NON_SP3	N	P[6]	H	4:4:1:	3:2:3:3:	3:	P[6]-4:C-4:H-1:	N[6]-3:N[6]-2:N-3:N-3:	N-3:	N(P[6]N[6]2N)(CCCH)(H)	P[6](N[6]P[6]H)(N[6]P[6])(NCH)2	H(NP[6]C)	N(P[6]N[6]2N)(CCCH)(H)	P[6](N[6]P[6]H)(N[6]P[6])(NCH)2{5|N<3>}	H(NP[6]C)	118.3640	5.208	4	118.3640	27.120	4	118.3640	27.120	4	118.0980	18.668	11	116.1728	10.706	50	116.1875	10.503	51
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:1:1:	2:2:3:1:	3:	P[6]-4:H-1:H-1:	O[6]-2:O[6]-2:N-3:Se-1:	N-3:	N(P[6]O[6]2Se)(H)2	P[6](O[6]C[6])2(NHH)(Se)	H(NP[6]H)	N(P[6]O[6]2Se)(H)2	P[6](O[6]C[6])2(NHH)(Se){1|C<4>,4|H<1>}	H(NP[6]H)	117.4435	0.763	2	117.4435	0.582	2	117.4435	0.582	2	117.4435	0.582	2	113.7247	20.854	53	113.7247	20.854	53
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:1:1:	2:2:3:2:	3:	P[6]-4:H-1:H-1:	N[6]-2:N[6]-2:N-3:N-2:	N-3:	N(P[6]N[6]2N)(H)2	P[6](N[6]P[6])2(NHH)(NH)	H(NP[6]H)	N(P[6]N[6]2N)(H)2	P[6](N[6]P[6])2(NHH)(NH){1|N<2>,4|O<2>}	H(NP[6]H)	115.8000	3.144	2	115.8000	9.883	2	115.8000	9.883	2	115.8000	9.883	2	113.7247	20.854	53	113.7247	20.854	53
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:3:1:	2:2:3:1:	3:	P[6]-4:C[6a]-3:H-1:	N[6]-2:N[6]-2:N-3:Cl-1:	N-3:	N(P[6]N[6]2Cl)(C[6a]C[6a]2)(H)	P[6](N[6]P[6])2(NC[6a]H)(Cl)	H(NC[6a]P[6])	N(P[6]N[6]2Cl)(C[6a]C[6a]2)(H)	P[6](N[6]P[6])2(NC[6a]H)(Cl){4|Cl<1>,1|N<2>}	H(NC[6a]P[6])	113.5330	0.000	1	113.5330	0.000	1	113.5330	0.000	1	113.5330	0.000	1	113.7247	20.854	53	113.7247	20.854	53
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:4:1:	2:2:3:1:	3:	P[6]-4:C-4:H-1:	N[6]-2:N[6]-2:N-3:Cl-1:	N-3:	N(P[6]N[6]2Cl)(CCHH)(H)	P[6](N[6]P[6,6])(N[6]P[6])(NCH)(Cl)	H(NP[6]C)	N(P[6]N[6]2Cl)(CCHH)(H)	P[6](N[6]P[6,6])(N[6]P[6])(NCH)(Cl){2|Cl<1>,1|O<2>,2|N<2>}	H(NP[6]C)	106.4140	0.000	1	106.4140	0.000	1	106.4140	0.000	1	116.0106	33.515	5	113.7247	20.854	53	113.7247	20.854	53
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:4:1:	2:2:3:1:	3:	P[6]-4:C-4:H-1:	O[6]-2:O[6]-2:N-3:O-1:	N-3:	N(P[6]O[6]2O)(CC[6a]CH)(H)	P[6](O[6]C[6])2(NCH)(O)	H(NP[6]C)	N(P[6]O[6]2O)(CC[6a]CH)(H)	P[6](O[6]C[6])2(NCH)(O){1|C<3>,1|C<4>,3|H<1>}	H(NP[6]C)	122.1070	0.000	1	122.1070	0.000	1	119.0243	7.204	3	116.0106	33.515	5	113.7247	20.854	53	113.7247	20.854	53
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:4:1:	2:2:3:1:	3:	P[6]-4:C-4:H-1:	O[6]-2:O[6]-2:N-3:O-1:	N-3:	N(P[6]O[6]2O)(CC[6a]HH)(H)	P[6](O[6]C[5,6])(O[6]C[6])(NCH)(O)	H(NP[6]C)	N(P[6]O[6]2O)(CC[6a]HH)(H)	P[6](O[6]C[5,6])(O[6]C[6])(NCH)(O){2|C<4>,3|H<1>}	H(NP[6]C)	117.7600	0.000	1	117.7600	0.000	1	119.0243	7.204	3	116.0106	33.515	5	113.7247	20.854	53	113.7247	20.854	53
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:4:1:	2:2:3:1:	3:	P[6]-4:C-4:H-1:	O[6]-2:O[6]-2:N-3:O-1:	N-3:	N(P[6]O[6]2O)(CC[6a]HH)(H)	P[6](O[6]C[6])2(NCH)(O)	H(NP[6]C)	N(P[6]O[6]2O)(CC[6a]HH)(H)	P[6](O[6]C[6])2(NCH)(O){1|C<3>,1|C<4>,3|H<1>}	H(NP[6]C)	117.2060	0.000	1	117.2060	0.000	1	119.0243	7.204	3	116.0106	33.515	5	113.7247	20.854	53	113.7247	20.854	53
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:4:1:	2:2:3:1:	3:	P[6]-4:C-4:H-1:	O[6]-2:O[6]-2:N-3:S-1:	N-3:	N(P[6]O[6]2S)(CC[6a]HH)(H)	P[6](O[6]C[6])2(NCH)(S)	H(NP[6]C)	N(P[6]O[6]2S)(CC[6a]HH)(H)	P[6](O[6]C[6])2(NCH)(S){1|C<3>,1|C<4>,3|H<1>}	H(NP[6]C)	116.5660	0.000	1	116.5660	0.000	1	116.5660	0.000	1	116.0106	33.515	5	113.7247	20.854	53	113.7247	20.854	53
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:4:1:	2:2:3:2:	3:	C[6]-4:P[6]-4:H-1:	N[6]-2:N[6]-2:N-3:N-2:	N-3:	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6])2(NC[6]H)(NC[6])	H(NC[6]P[6])	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6])2(NC[6]H)(NC[6]){2|O<1>,3|N<2>}	H(NC[6]P[6])	117.9500	0.000	1	117.9500	0.000	1	117.9500	0.000	1	112.6905	15.568	4	113.7247	20.854	53	113.7247	20.854	53
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:4:1:	2:2:3:2:	3:	P[6]-4:C-4:H-1:	N[6]-2:N[6]-2:N-3:N-2:	N-3:	N(P[6]N[6]2N)(CC3)(H)	P[6](N[6]P[6])2(NCH)(NC)	H(NP[6]C)	N(P[6]N[6]2N)(CC3)(H)	P[6](N[6]P[6])2(NCH)(NC){2|Cl<1>,1|N<3>,2|N<2>}	H(NP[6]C)	109.9965	2.123	2	110.9373	4.910	3	110.9373	4.910	3	112.6905	15.568	4	113.7247	20.854	53	113.7247	20.854	53
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:4:1:	2:2:3:2:	3:	P[6]-4:C-4:H-1:	N[6]-2:N[6]-2:N-3:N-2:	N-3:	N(P[6]N[6]2N)(CC3)(H)	P[6](N[6]P[6])2(NCH)(NC)	H(NP[6]C)	N(P[6]N[6]2N)(CC3)(H)	P[6](N[6]P[6])2(NCH)(NC){5|N<2>}	H(NP[6]C)	112.8190	0.000	1	110.9373	4.910	3	110.9373	4.910	3	112.6905	15.568	4	113.7247	20.854	53	113.7247	20.854	53
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:4:1:	2:2:3:3:	3:	C[6]-4:P[6]-4:H-1:	N[6]-2:N[6]-2:N-3:N-3:	N-3:	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6])2(NC[6]H)2	H(NC[6]P[6])	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6])2(NC[6]H)2{1|N<2>,4|N<3>}	H(NC[6]P[6])	113.6765	0.423	4	113.7473	10.024	8	113.7473	10.024	8	111.8806	20.935	22	113.7247	20.854	53	113.7247	20.854	53
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:4:1:	2:2:3:3:	3:	C[6]-4:P[6]-4:H-1:	N[6]-2:N[6]-2:N-3:N-3:	N-3:	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6])2(NC[6]H)2	H(NC[6]P[6])	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6])2(NC[6]H)2{5|N<3>}	H(NC[6]P[6])	113.8180	4.816	4	113.7473	10.024	8	113.7473	10.024	8	111.8806	20.935	22	113.7247	20.854	53	113.7247	20.854	53
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:4:1:	2:2:3:3:	3:	P[6]-4:C-4:H-1:	N[6]-2:N[6]-2:N-3:N-3:	N-3:	N(P[6]N[6]2N)(CC3)(H)	P[6](N[6]P[6,6])(N[6]P[6])(NCH)2	H(NP[6]C)	N(P[6]N[6]2N)(CC3)(H)	P[6](N[6]P[6,6])(N[6]P[6])(NCH)2{1|N<2>,4|N<3>}	H(NP[6]C)	111.3787	2.950	7	111.3787	8.703	7	110.8140	25.051	14	111.8806	20.935	22	113.7247	20.854	53	113.7247	20.854	53
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:4:1:	2:2:3:3:	3:	P[6]-4:C-4:H-1:	N[6]-2:N[6]-2:N-3:N-3:	N-3:	N(P[6]N[6]2N)(CC3)(H)	P[6](N[6]P[6])2(NCH)2	H(NP[6]C)	N(P[6]N[6]2N)(CC3)(H)	P[6](N[6]P[6])2(NCH)2{1|N<2>,4|N<3>}	H(NP[6]C)	109.3085	8.867	4	109.5252	49.390	6	110.8140	25.051	14	111.8806	20.935	22	113.7247	20.854	53	113.7247	20.854	53
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:4:1:	2:2:3:3:	3:	P[6]-4:C-4:H-1:	N[6]-2:N[6]-2:N-3:N-3:	N-3:	N(P[6]N[6]2N)(CC3)(H)	P[6](N[6]P[6])2(NCH)2	H(NP[6]C)	N(P[6]N[6]2N)(CC3)(H)	P[6](N[6]P[6])2(NCH)2{5|N<3>}	H(NP[6]C)	109.9585	3.245	2	109.5252	49.390	6	110.8140	25.051	14	111.8806	20.935	22	113.7247	20.854	53	113.7247	20.854	53
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:4:1:	2:2:3:3:	3:	P[6]-4:C-4:H-1:	N[6]-2:N[6]-2:N-3:N-3:	N-3:	N(P[6]N[6]2N)(CCHH)(H)	P[6](N[6]P[6])2(NCC)(NCH)	H(NP[6]C)	N(P[6]N[6]2N)(CCHH)(H)	P[6](N[6]P[6])2(NCC)(NCH){4|Cl<1>,1|N<2>}	H(NP[6]C)	114.5940	0.000	1	114.5940	0.000	1	110.8140	25.051	14	111.8806	20.935	22	113.7247	20.854	53	113.7247	20.854	53
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:4:1:	3:2:3:3:	3:	C[6]-4:P[6]-4:H-1:	N[6]-3:N[6]-2:N-3:N-3:	N-3:	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6]C)(N[6]P[6])(NC[6]H)2	H(NC[6]P[6])	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6]C)(N[6]P[6])(NC[6]H)2{1|N<2>,4|N<3>}	H(NC[6]P[6])	106.2350	0.000	2	112.2642	30.358	5	113.5496	25.057	7	113.8063	23.120	11	113.7247	20.854	53	113.7247	20.854	53
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:4:1:	3:2:3:3:	3:	C[6]-4:P[6]-4:H-1:	N[6]-3:N[6]-2:N-3:N-3:	N-3:	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6]C)(N[6]P[6])(NC[6]H)2	H(NC[6]P[6])	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6]C)(N[6]P[6])(NC[6]H)2{2|Cl<1>,1|N<2>,2|N<3>}	H(NC[6]P[6])	116.2837	0.361	3	112.2642	30.358	5	113.5496	25.057	7	113.8063	23.120	11	113.7247	20.854	53	113.7247	20.854	53
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:4:1:	3:2:3:3:	3:	C[6]-4:P[6]-4:H-1:	N[6]-3:N[6]-2:N-3:N-3:	N-3:	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6]C)(N[6]P[6])(NC[6]Li)(NC[6]H)	H(NC[6]P[6])	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6]C)(N[6]P[6])(NC[6]Li)(NC[6]H){1|N<2>,4|N<3>}	H(NC[6]P[6])	116.7630	0.000	2	116.7630	0.000	2	113.5496	25.057	7	113.8063	23.120	11	113.7247	20.854	53	113.7247	20.854	53
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:4:1:	3:2:3:3:	3:	P[6]-4:C-4:H-1:	N[6]-3:N[6]-2:N-3:N-3:	N-3:	N(P[6]N[6]2N)(CCCH)(H)	P[6](N[6]P[6]H)(N[6]P[6])(NCH)2	H(NP[6]C)	N(P[6]N[6]2N)(CCCH)(H)	P[6](N[6]P[6]H)(N[6]P[6])(NCH)2{5|N<3>}	H(NP[6]C)	114.2555	5.151	4	114.2555	26.528	4	114.2555	26.528	4	113.8063	23.120	11	113.7247	20.854	53	113.7247	20.854	53
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:4:1:	3:3:3:3:	3:	C[6]-4:P[6]-4:H-1:	N[6]-3:N[6]-3:N-3:N-3:	N-3:	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6]Sb)2(NC[6]H)2	H(NC[6]P[6])	N(C[6]C[6]2H)(P[6]N[6]2N)(H)	P[6](N[6]P[6]Sb)2(NC[6]H)2{1|N<2>,4|N<3>}	H(NC[6]P[6])	117.0310	0.000	1	117.0310	0.000	1	117.0310	0.000	1	117.6990	0.140	5	113.7247	20.854	53	113.7247	20.854	53
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:4:1:	3:3:3:3:	3:	P[6]-4:C-4:H-1:	N[6]-3:N[6]-3:N-3:N-3:	N-3:	N(P[6]N[6]2N)(CCCH)(H)	P[6](N[6]P[6]H)2(NCH)2	H(NP[6]C)	N(P[6]N[6]2N)(CCCH)(H)	P[6](N[6]P[6]H)2(NCH)2{1|N<2>,4|N<3>}	H(NP[6]C)	117.8660	0.029	4	117.8660	0.001	4	117.8660	0.001	4	117.6990	0.140	5	113.7247	20.854	53	113.7247	20.854	53
956	849	951	0:SP3_SP-NON_SP3	N	P[6]	H	4:4:1:	4:2:3:1:	3:	P[6]-4:C[6]-4:H-1:	C[6,6]-4:O[6]-2:N-3:O-1:	N-3:	N(P[6]C[6,6]O[6]O)(C[6]C[6]2H)(H)	P[6](C[6,6]C[6,6a]C[6]2)(O[6]C[5,6,6])(NC[6]H)(O)	H(NC[6]P[6])	N(P[6]C[6,6]O[6]O)(C[6]C[6]2H)(H)	P[6](C[6,6]C[6,6a]C[6]2)(O[6]C[5,6,6])(NC[6]H)(O){1|H<1>,2|C<4>,5|C<3>}	H(NC[6]P[6])	114.8380	0.000	1	114.8380	0.000	1	114.8380	0.000	1	114.8380	0.000	1	113.7247	20.854	53	113.7247	20.854	53
956	849	956	0:SP3_SP3_SP3	N	P[6]	N	4:4:3:	2:2:3:3:	3:1:1:	P[6]-4:C-4:N-3:	N[6]-2:N[6]-2:N-3:N-3:	N-3:H-1:H-1:	N(P[6]N[6]2N)(CH3)(NHH)	P[6](N[6]P[6])2(NCN)2	N(NP[6]C)(H)2	N(P[6]N[6]2N)(CH3)(NHH)	P[6](N[6]P[6])2(NCN)2{1|N<2>,4|N<3>}	N(NP[6]C)(H)2	113.6737	3.242	6	113.6737	10.511	6	113.6737	10.511	6	113.6737	10.511	6	113.6737	10.511	6	113.6737	10.511	6
956	849	983	0:SP2_SP1_SP3	N	P[6]	C	4:3:2:	3:2:3:3:	3:1:	P[6]-4:C-3:C-2:	N[6]-3:N[6]-2:N-3:N-3:	N-3:H-1:	N(P[6]N[6]2N)(CHH)(CH)	P[6](N[6]P[6,6]H)(N[6]P[6])(NCC)2	C(NP[6]C)(H)	N(P[6]N[6]2N)(CHH)(CH)	P[6](N[6]P[6,6]H)(N[6]P[6])(NCC)2{1|N<2>,4|N<3>}	C(NP[6]C)(H)	118.4850	0.000	1	118.4850	0.000	1	118.4850	0.000	1	118.4850	0.000	1	118.4850	0.000	1	118.4850	0.000	1
956	849	983	0:SP3_SP1_SP3	N	P[6]	C	4:2:2:	2:2:3:3:	3:1:	P[6]-4:C-2:C-2:	N[6]-2:N[6]-2:N-3:N-3:	N-3:H-1:	N(P[6]N[6]2N)(CH)2	P[6](N[6]P[6,6])(N[6]P[6])(NCC)2	C(NP[6]C)(H)	N(P[6]N[6]2N)(CH)2	P[6](N[6]P[6,6])(N[6]P[6])(NCC)2{5|N<3>}	C(NP[6]C)(H)	116.4755	0.426	2	116.4755	0.182	2	116.4755	0.182	2	116.4755	0.182	2	117.1435	2.634	4	117.1435	2.634	4
956	849	983	0:SP3_SP1_SP3	N	P[6]	C	4:4:2:	2:2:3:1:	3:2:	P[6]-4:C-4:C-2:	O[6]-2:O[6]-2:N-3:O-1:	N-3:C-2:	N(P[6]O[6]2O)(CC[6a]HH)(CC)	P[6](O[6]C[6])2(NCC)(O)	C(NP[6]C)(CC[6a])	N(P[6]O[6]2O)(CC[6a]HH)(CC)	P[6](O[6]C[6])2(NCC)(O){2|C<4>,3|H<1>}	C(NP[6]C)(CC[6a])	119.5340	0.000	1	119.5340	0.000	1	119.5340	0.000	1	119.5340	0.000	1	117.1435	2.634	4	117.1435	2.634	4
956	849	983	0:SP3_SP1_SP3	N	P[6]	C	4:4:2:	3:2:3:3:	3:1:	P[6]-4:C-4:C-2:	N[6]-3:N[6]-2:N-3:N-3:	N-3:H-1:	N(P[6]N[6]2N)(CH3)(CH)	P[6](N[6]P[6,6]H)(N[6]P[6])(NCC)2	C(NP[6]C)(H)	N(P[6]N[6]2N)(CH3)(CH)	P[6](N[6]P[6,6]H)(N[6]P[6])(NCC)2{1|N<2>,4|N<3>}	C(NP[6]C)(H)	116.0890	0.000	1	116.0890	0.000	1	116.0890	0.000	1	116.0890	0.000	1	117.1435	2.634	4	117.1435	2.634	4
956	854	951	0:SP3_SP-NON_SP3	N	N[6]	H	4:1:1:	4:4:4:3:	3:	N[6]-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:N-3:	N-3:	N(N[6]C[6,6]C[6]C)(H)2	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CH3)(NHH)	H(NN[6]H)	N(N[6]C[6,6]C[6]C)(H)2	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CH3)(NHH){1|C<4>,2|C<3>,5|H<1>}	H(NN[6]H)	108.5355	0.313	2	108.5355	0.098	2	108.5355	0.098	2	108.5355	0.098	2	108.5355	0.098	2	108.5355	0.098	2
956	856	863	0:SP2_SP2_SP2	N	N[6,6]	O	3:1:1:	4:4:3:	3:	N[6,6]-3:O-1:O-1:	C[3x6]-4:C[3x6]-4:N-3:	N-3:	N(N[6,6]C[3x6]2)(O)2	N[6,6](C[3x6]C[6,6]N[6,6]H)2(NOO)	O(NN[6,6]O)	N(N[6,6]C[3x6]2)(O)2	N[6,6](C[3x6]C[6,6]N[6,6]H)2(NOO){2|C<4>,2|N<3>,4|H<1>}	O(NN[6,6]O)	117.1840	0.320	2	117.1840	0.102	2	117.1840	0.102	2	117.1840	0.102	2	117.1840	0.102	2	116.8097	0.652	44
956	856	863	0:SP2_SP2_SP2	N	N[6]	O	3:1:1:	4:3:3:	3:	N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]N[6]C)(NOO)	O(NN[6]O)	N(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]N[6]C)(NOO){1|C<4>,2|H<1>}	O(NN[6]O)	116.9570	1.844	4	116.9570	3.400	4	116.7977	2.166	6	116.7977	2.166	6	116.7919	0.675	42	116.8097	0.652	44
956	856	863	0:SP2_SP2_SP2	N	N[6]	O	3:1:1:	4:3:3:	3:	N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)(C[6]N[6]C)(NOO)	O(NN[6]O)	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)(C[6]N[6]C)(NOO){1|C<4>,1|N<3>}	O(NN[6]O)	116.4790	0.570	2	116.4790	0.325	2	116.7977	2.166	6	116.7977	2.166	6	116.7919	0.675	42	116.8097	0.652	44
956	856	863	0:SP2_SP2_SP2	N	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:O-1:O-1:	C[5,6]-4:C[5,6]-4:N-3:	N-3:	N(N[6]C[5,6]2)(O)2	N[6](C[5,6]C[5,6]N[5]H)2(NOO)	O(NN[6]O)	N(N[6]C[5,6]2)(O)2	N[6](C[5,6]C[5,6]N[5]H)2(NOO){2|C<4>,2|H<1>,5|N<3>}	O(NN[6]O)	116.6415	0.507	28	116.6415	0.257	28	116.6415	0.257	28	116.7909	0.481	36	116.7919	0.675	42	116.8097	0.652	44
956	856	863	0:SP2_SP2_SP2	N	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:O-1:O-1:	C[5,6]-4:C[6]-4:N-3:	N-3:	N(N[6]C[5,6]C[6])(O)2	N[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(NOO)	O(NN[6]O)	N(N[6]C[5,6]C[6])(O)2	N[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(NOO){1|C<3>,3|H<1>,3|N<3>}	O(NN[6]O)	117.0050	2.140	2	117.0050	4.578	2	117.0050	4.578	2	116.7909	0.481	36	116.7919	0.675	42	116.8097	0.652	44
956	856	863	0:SP2_SP2_SP2	N	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:N-3:	N-3:	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO)	O(NN[6]O)	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO){1|C<3>,1|C<4>,1|N<3>}	O(NN[6]O)	117.3215	0.589	2	117.4168	0.449	6	117.4168	0.449	6	116.7909	0.481	36	116.7919	0.675	42	116.8097	0.652	44
956	856	863	0:SP2_SP2_SP2	N	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:N-3:	N-3:	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO)	O(NN[6]O)	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO){1|C<4>,2|N<3>}	O(NN[6]O)	117.4645	0.790	4	117.4168	0.449	6	117.4168	0.449	6	116.7909	0.481	36	116.7919	0.675	42	116.8097	0.652	44
956	856	863	0:SP2_SP2_SP3	N	N[6,6]	O	3:1:1:	4:4:3:	3:	N[6,6]-3:O-1:O-1:	C[3x6]-4:C[3x6]-4:N-3:	N-3:	N(N[6,6]C[3x6]2)(O)2	N[6,6](C[3x6]C[6,6]N[6,6]H)2(NOO)	O(NN[6,6]O)	N(N[6,6]C[3x6]2)(O)2	N[6,6](C[3x6]C[6,6]N[6,6]H)2(NOO){2|C<4>,2|N<3>,4|H<1>}	O(NN[6,6]O)	116.9832	0.557	4	116.9832	0.310	4	116.9832	0.310	4	116.9832	0.310	4	116.9832	0.310	4	117.0749	0.502	166
956	856	863	0:SP2_SP2_SP3	N	N[6]	O	3:1:1:	4:3:3:	3:	N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:N-3:	N-3:	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)(C[6]N[6]C)(NOO)	O(NN[6]O)	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)(C[6]N[6]C)(NOO){1|C<4>,1|N<3>}	O(NN[6]O)	116.8680	0.553	2	116.8680	0.306	2	116.8680	0.306	2	116.8680	0.306	2	117.0771	0.509	162	117.0749	0.502	166
956	856	863	0:SP2_SP2_SP3	N	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:O-1:O-1:	C[5,6]-4:C[5,6]-4:N-3:	N-3:	N(N[6]C[5,6]2)(O)2	N[6](C[5,6]C[5,6]N[5]H)2(NOO)	O(NN[6]O)	N(N[6]C[5,6]2)(O)2	N[6](C[5,6]C[5,6]N[5]H)2(NOO){2|C<4>,2|H<1>,5|N<3>}	O(NN[6]O)	116.5092	0.390	47	116.5092	0.152	47	116.5566	0.170	51	117.0786	0.516	159	117.0771	0.509	162	117.0749	0.502	166
956	856	863	0:SP2_SP2_SP3	N	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:O-1:O-1:	C[5,6]-4:C[5,6]-4:N-3:	N-3:	N(N[6]C[5,6]2)(O)2	N[6](C[5,6]C[5,6]O[5]H)2(NOO)	O(NN[6]O)	N(N[6]C[5,6]2)(O)2	N[6](C[5,6]C[5,6]O[5]H)2(NOO){1|N<3>,2|C<4>,2|H<1>,2|O<2>}	O(NN[6]O)	117.1135	0.250	4	117.1135	0.063	4	116.5566	0.170	51	117.0786	0.516	159	117.0771	0.509	162	117.0749	0.502	166
956	856	863	0:SP2_SP2_SP3	N	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:O-1:O-1:	C[5,6]-4:C[6]-4:N-3:	N-3:	N(N[6]C[5,6]C[6])(O)2	N[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(NOO)	O(NN[6]O)	N(N[6]C[5,6]C[6])(O)2	N[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(NOO){1|C<3>,2|N<3>,4|H<1>}	O(NN[6]O)	117.5180	1.328	2	117.5180	1.763	2	117.5180	1.763	2	117.0786	0.516	159	117.0771	0.509	162	117.0749	0.502	166
956	856	863	0:SP2_SP2_SP3	N	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:N-3:	N-3:	N(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]N[6]HH)(NOO)	O(NN[6]O)	N(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]N[6]HH)(NOO){1|C<4>,1|N<2>,2|N<3>}	O(NN[6]O)	117.3953	0.155	4	117.3953	0.024	4	117.3214	0.483	106	117.0786	0.516	159	117.0771	0.509	162	117.0749	0.502	166
956	856	863	0:SP2_SP2_SP3	N	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:N-3:	N-3:	N(N[6]C[6]2)(O)2	N[6](C[6]N[6,6]HH)(C[6]C[6]HH)(NOO)	O(NN[6]O)	N(N[6]C[6]2)(O)2	N[6](C[6]N[6,6]HH)(C[6]C[6]HH)(NOO){1|C<3>,1|C<4>,2|N<3>}	O(NN[6]O)	117.7750	0.082	2	117.7750	0.007	2	117.3214	0.483	106	117.0786	0.516	159	117.0771	0.509	162	117.0749	0.502	166
956	856	863	0:SP2_SP2_SP3	N	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:N-3:	N-3:	N(N[6]C[6]2)(O)2	N[6](C[6]N[6,6]HH)(C[6]N[6]HH)(NOO)	O(NN[6]O)	N(N[6]C[6]2)(O)2	N[6](C[6]N[6,6]HH)(C[6]N[6]HH)(NOO){1|C<3>,1|C<4>}	O(NN[6]O)	117.5855	0.380	2	117.5855	0.144	2	117.3214	0.483	106	117.0786	0.516	159	117.0771	0.509	162	117.0749	0.502	166
956	856	863	0:SP2_SP2_SP3	N	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:N-3:	N-3:	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO)	O(NN[6]O)	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO){1|C<3>,1|C<4>,1|N<3>}	O(NN[6]O)	117.1345	0.501	2	117.3037	0.514	98	117.3214	0.483	106	117.0786	0.516	159	117.0771	0.509	162	117.0749	0.502	166
956	856	863	0:SP2_SP2_SP3	N	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:N-3:	N-3:	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO)	O(NN[6]O)	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO){1|C<3>,1|H<1>}	O(NN[6]O)	117.4190	0.304	6	117.3037	0.514	98	117.3214	0.483	106	117.0786	0.516	159	117.0771	0.509	162	117.0749	0.502	166
956	856	863	0:SP2_SP2_SP3	N	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:N-3:	N-3:	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO)	O(NN[6]O)	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO){1|C<3>,1|N<2>}	O(NN[6]O)	117.0190	0.515	2	117.3037	0.514	98	117.3214	0.483	106	117.0786	0.516	159	117.0771	0.509	162	117.0749	0.502	166
956	856	863	0:SP2_SP2_SP3	N	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:N-3:	N-3:	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO)	O(NN[6]O)	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO){1|C<3>,1|N<3>}	O(NN[6]O)	116.9993	0.556	4	117.3037	0.514	98	117.3214	0.483	106	117.0786	0.516	159	117.0771	0.509	162	117.0749	0.502	166
956	856	863	0:SP2_SP2_SP3	N	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:N-3:	N-3:	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO)	O(NN[6]O)	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO){1|C<3>,2|H<1>}	O(NN[6]O)	118.2695	0.433	2	117.3037	0.514	98	117.3214	0.483	106	117.0786	0.516	159	117.0771	0.509	162	117.0749	0.502	166
956	856	863	0:SP2_SP2_SP3	N	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:N-3:	N-3:	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO)	O(NN[6]O)	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO){1|C<4>,2|N<3>}	O(NN[6]O)	117.2977	0.747	82	117.3037	0.514	98	117.3214	0.483	106	117.0786	0.516	159	117.0771	0.509	162	117.0749	0.502	166
956	856	863	0:SP2_SP2_SP3	N	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:N-2:O-1:	C[6]-4:C[6]-4:N-3:	N-3:	N(N[6]C[6]2)(NO)(O)	N[6](C[6]C[6]HH)2(NNO)	O(NN[6]N)	N(N[6]C[6]2)(NO)(O)	N[6](C[6]C[6]HH)2(NNO){1|N<4>,4|H<1>}	O(NN[6]N)	117.2660	0.000	1	117.2660	0.000	1	117.2660	0.000	1	117.2660	0.000	1	117.0771	0.509	162	117.0749	0.502	166
956	856	930	0:SP2_SP2_SP2	N	N[6]	C	3:3:1:	3:3:3:	3:3:1:	N[6]-3:C-3:H-1:	C[6,6]-3:C[6,6]-3:N-3:	C[6a]-3:N-3:O-1:	N(N[6]C[6,6]2)(CC[6a]O)(H)	N[6](C[6,6]C[6,6]C[6])2(NCH)	C(C[6a]C[6a]2)(NN[6]H)(O)	N(N[6]C[6,6]2)(CC[6a]O)(H)	N[6](C[6,6]C[6,6]C[6])2(NCH){2|C<3>,3|C<4>,4|H<1>}	C(C[6a]C[6a]2)(NN[6]H)(O)	118.7680	0.778	2	118.7680	0.605	2	118.7680	0.605	2	119.5363	2.255	6	119.5418	2.697	13	119.5418	2.697	13
956	856	930	0:SP2_SP2_SP2	N	N[6]	C	3:3:1:	3:3:3:	3:3:1:	N[6]-3:C-3:H-1:	C[6]-3:C[6]-3:N-3:	C[6a]-3:N-3:O-1:	N(N[6]C[6]2)(CC[6a]O)(H)	N[6](C[6]C[6,6a]O)2(NCH)	C(C[6a]C[6a]2)(NN[6]H)(O)	N(N[6]C[6]2)(CC[6a]O)(H)	N[6](C[6]C[6,6a]O)2(NCH){3|C<3>}	C(C[6a]C[6a]2)(NN[6]H)(O)	118.8325	0.999	2	118.8325	0.998	2	118.8325	0.998	2	119.5363	2.255	6	119.5418	2.697	13	119.5418	2.697	13
956	856	930	0:SP2_SP2_SP2	N	N[6]	C	3:3:1:	3:3:3:	3:3:1:	N[6]-3:C-3:H-1:	C[6]-3:C[6]-3:N-3:	N-3:N-3:S-1:	N(N[6]C[6]2)(CNS)(H)	N[6](C[6]C[6,6a]O)2(NCH)	C(NN[6]H)(NHH)(S)	N(N[6]C[6]2)(CNS)(H)	N[6](C[6]C[6,6a]O)2(NCH){3|C<3>}	C(NN[6]H)(NHH)(S)	121.0085	1.780	2	121.0085	3.168	2	121.0085	3.168	2	119.5363	2.255	6	119.5418	2.697	13	119.5418	2.697	13
956	856	930	0:SP2_SP2_SP2	N	N[6]	C	3:3:1:	3:3:3:	3:4:1:	N[6]-3:C-3:H-1:	C[6]-3:C[6]-3:N-3:	N-3:C-4:O-1:	N(N[6]C[6]2)(CCO)(H)	N[6](C[6]C[6,6a]O)2(NCH)	C(NN[6]H)(CHHO)(O)	N(N[6]C[6]2)(CCO)(H)	N[6](C[6]C[6,6a]O)2(NCH){3|C<3>}	C(NN[6]H)(CHHO)(O)	121.9590	0.000	1	121.9590	0.000	1	121.9590	0.000	1	121.9590	0.000	1	119.5418	2.697	13	119.5418	2.697	13
956	856	930	0:SP2_SP2_SP2	N	N[6]	C	3:3:1:	4:3:3:	3:2:1:	N[6]-3:C-3:H-1:	C[6]-4:C[6]-3:N-3:	N-3:O-2:O-1:	N(N[6]C[6]2)(COO)(H)	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCH)	C(NN[6]H)(OC)(O)	N(N[6]C[6]2)(COO)(H)	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCH){1|N<3>,1|O<1>,2|H<1>}	C(NN[6]H)(OC)(O)	117.7050	0.000	1	117.7050	0.000	1	117.7050	0.000	1	117.7050	0.000	1	119.5418	2.697	13	119.5418	2.697	13
956	856	930	0:SP2_SP2_SP2	N	N[6]	C	3:3:1:	4:3:3:	3:3:1:	N[6]-3:C-3:H-1:	C[6]-4:C[6]-3:N-3:	C[6a]-3:N-3:O-1:	N(N[6]C[6]2)(CC[6a]O)(H)	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCH)	C(C[6a]C[6a]2)(NN[6]H)(O)	N(N[6]C[6]2)(CC[6a]O)(H)	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCH){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[6a]C[6a]2)(NN[6]H)(O)	118.7830	0.000	1	118.7830	0.000	1	118.7460	0.003	2	118.7460	0.003	2	119.5418	2.697	13	119.5418	2.697	13
956	856	930	0:SP2_SP2_SP2	N	N[6]	C	3:3:1:	4:3:3:	3:3:1:	N[6]-3:C-3:H-1:	C[6]-4:C[6]-3:N-3:	C[6a]-3:N-3:O-1:	N(N[6]C[6]2)(CC[6a]O)(H)	N[6](C[6]C[6]HH)(C[6]S[6]S)(NCH)	C(C[6a]C[6a]2)(NN[6]H)(O)	N(N[6]C[6]2)(CC[6a]O)(H)	N[6](C[6]C[6]HH)(C[6]S[6]S)(NCH){1|C<4>,2|H<1>}	C(C[6a]C[6a]2)(NN[6]H)(O)	118.7090	0.000	1	118.7090	0.000	1	118.7460	0.003	2	118.7460	0.003	2	119.5418	2.697	13	119.5418	2.697	13
956	856	930	0:SP2_SP2_SP2	N	N[6]	C	3:4:3:	3:3:3:	3:4:1:	N[6]-3:C-4:C-3:	C[6]-3:C[6]-3:N-3:	N-3:C-4:O-1:	N(N[6]C[6]2)(CC[6a]CH)(CCO)	N[6](C[6]C[6,6a]C)(C[6]C[6]H)(NCC)	C(NN[6]C)(CH3)(O)	N(N[6]C[6]2)(CC[6a]CH)(CCO)	N[6](C[6]C[6,6a]C)(C[6]C[6]H)(NCC){1|H<1>,2|C<3>}	C(NN[6]C)(CH3)(O)	118.5300	0.000	1	118.5300	0.000	1	118.5300	0.000	1	118.5300	0.000	1	119.5418	2.697	13	119.5418	2.697	13
956	856	930	0:SP2_SP2_SP2	N	N[6]	C	3:4:3:	3:4:3:	3:4:1:	N[6]-3:C-4:C-3:	C[6,6a]-3:C[6]-4:N-3:	N-3:C-4:O-1:	N(N[6]C[6,6a]C[6])(CC[6a]CH)(CCO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(NCC)	C(NN[6]C)(CH3)(O)	N(N[6]C[6,6a]C[6])(CC[6a]CH)(CCO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(NCC){1|H<1>,4|C<3>}	C(NN[6]C)(CH3)(O)	122.5010	0.000	1	122.5010	0.000	1	122.5010	0.000	1	122.5010	0.000	1	119.5418	2.697	13	119.5418	2.697	13
956	856	930	0:SP2_SP2_SP2	N	N[6]	C	3:4:3:	4:3:3:	3:4:1:	N[6]-3:C-4:C-3:	C[6]-4:C[6]-3:N-3:	N-3:C-4:O-1:	N(N[6]C[6]2)(CC[6a]CH)(CCO)	N[6](C[6]C[6,6a]CH)(C[6]C[6]H)(NCC)	C(NN[6]C)(CH3)(O)	N(N[6]C[6]2)(CC[6a]CH)(CCO)	N[6](C[6]C[6,6a]CH)(C[6]C[6]H)(NCC){1|H<1>,2|C<3>}	C(NN[6]C)(CH3)(O)	118.6390	0.000	1	118.6390	0.000	1	118.6390	0.000	1	118.6390	0.000	1	119.5418	2.697	13	119.5418	2.697	13
956	856	930	0:SP2_SP2_SP3	N	N[6]	C	3:3:1:	4:3:3:	3:3:1:	N[6]-3:C-3:H-1:	C[6,6]-4:C[6]-3:N-3:	C[6a]-3:N-3:O-1:	N(N[6]C[6,6]C[6])(CC[6a]O)(H)	N[6](C[6,6]C[6,6a]O[6,6]H)(C[6]C[6a]C[6])(NCH)	C(C[6a]C[6a]2)(NN[6]H)(O)	N(N[6]C[6,6]C[6])(CC[6a]O)(H)	N[6](C[6,6]C[6,6a]O[6,6]H)(C[6]C[6a]C[6])(NCH){1|C<4>,1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(NN[6]H)(O)	119.8110	0.000	1	119.8110	0.000	1	119.8110	0.000	1	119.8110	0.000	1	120.6141	5.476	10	120.6141	5.476	10
956	856	930	0:SP2_SP2_SP3	N	N[6]	C	3:3:1:	4:4:3:	3:3:1:	N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:N-3:	C[5a]-3:N-3:O-1:	N(N[6]C[6]2)(CC[5a]O)(H)	N[6](C[6]C[6]HH)2(NCH)	C(C[5a]C[5a]N[5a])(NN[6]H)(O)	N(N[6]C[6]2)(CC[5a]O)(H)	N[6](C[6]C[6]HH)2(NCH){1|C<4>,4|H<1>}	C(C[5a]C[5a]N[5a])(NN[6]H)(O)	119.5565	1.636	2	119.5565	2.675	2	119.5565	2.675	2	119.3390	1.300	6	120.6141	5.476	10	120.6141	5.476	10
956	856	930	0:SP2_SP2_SP3	N	N[6]	C	3:3:1:	4:4:3:	3:3:1:	N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:N-3:	C[6a]-3:N-3:O-1:	N(N[6]C[6]2)(CC[6a]O)(H)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(NCH)	C(C[6a]C[6a]2)(NN[6]H)(O)	N(N[6]C[6]2)(CC[6a]O)(H)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(NCH){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(NN[6]H)(O)	118.5060	0.000	1	118.5060	0.000	1	118.7753	0.601	3	119.3390	1.300	6	120.6141	5.476	10	120.6141	5.476	10
956	856	930	0:SP2_SP2_SP3	N	N[6]	C	3:3:1:	4:4:3:	3:3:1:	N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:N-3:	C[6a]-3:N-3:O-1:	N(N[6]C[6]2)(CC[6a]O)(H)	N[6](C[6]C[6,6a]C[5a]H)(C[6]C[6]HH)(NCH)	C(C[6a]C[6a]2)(NN[6]H)(O)	N(N[6]C[6]2)(CC[6a]O)(H)	N[6](C[6]C[6,6a]C[5a]H)(C[6]C[6]HH)(NCH){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(NN[6]H)(O)	118.1710	0.000	1	118.1710	0.000	1	118.7753	0.601	3	119.3390	1.300	6	120.6141	5.476	10	120.6141	5.476	10
956	856	930	0:SP2_SP2_SP3	N	N[6]	C	3:3:1:	4:4:3:	3:3:1:	N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:N-3:	C[6a]-3:N-3:O-1:	N(N[6]C[6]2)(CC[6a]O)(H)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)	C(C[6a]C[6a]2)(NN[6]H)(O)	N(N[6]C[6]2)(CC[6a]O)(H)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH){1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(NN[6]H)(O)	119.6490	0.000	1	119.6490	0.000	1	118.7753	0.601	3	119.3390	1.300	6	120.6141	5.476	10	120.6141	5.476	10
956	856	930	0:SP2_SP2_SP3	N	N[6]	C	3:3:1:	4:4:3:	3:3:1:	N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:N-3:	N-3:N-3:O-1:	N(N[6]C[6]2)(CNO)(H)	N[6](C[6]C[6]HH)2(NCH)	C(NC[6a]H)(NN[6]H)(O)	N(N[6]C[6]2)(CNO)(H)	N[6](C[6]C[6]HH)2(NCH){1|O<2>,4|H<1>}	C(NC[6a]H)(NN[6]H)(O)	120.5950	0.000	1	120.5950	0.000	1	120.5950	0.000	1	119.3390	1.300	6	120.6141	5.476	10	120.6141	5.476	10
956	856	930	0:SP2_SP2_SP3	N	N[6]	C	3:3:1:	4:4:3:	3:4:1:	N[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:N-3:	N-3:C-4:O-1:	N(N[6]C[6,6]C[6])(CCO)(H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(NCH)	C(NN[6]H)(CC3)(O)	N(N[6]C[6,6]C[6])(CCO)(H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(NCH){1|C<4>,2|C<3>,4|H<1>}	C(NN[6]H)(CC3)(O)	124.1470	0.000	1	124.1470	0.000	1	124.1470	0.000	1	124.5975	0.406	2	120.6141	5.476	10	120.6141	5.476	10
956	856	930	0:SP2_SP2_SP3	N	N[6]	C	3:3:1:	4:4:3:	3:4:1:	N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:N-3:	N-3:C-4:O-1:	N(N[6]C[6]2)(CCO)(H)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)	C(NN[6]H)(CC3)(O)	N(N[6]C[6]2)(CCO)(H)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH){1|C<3>,3|H<1>}	C(NN[6]H)(CC3)(O)	125.0480	0.000	1	125.0480	0.000	1	125.0480	0.000	1	124.5975	0.406	2	120.6141	5.476	10	120.6141	5.476	10
956	856	930	0:SP2_SP2_SP3	N	N[6]	C	3:4:3:	4:4:3:	3:3:1:	N[6]-3:C-4:C-3:	C[6]-4:C[6]-4:N-3:	C[6a]-3:N-3:O-1:	N(N[6]C[6]2)(CC[6a]HH)(CC[6a]O)	N[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(NCC)	C(C[6a]C[6a]2)(NN[6]C)(O)	N(N[6]C[6]2)(CC[6a]HH)(CC[6a]O)	N[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(NCC){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(NN[6]C)(O)	121.1010	0.000	1	121.1010	0.000	1	121.1010	0.000	1	121.1010	0.000	1	120.6141	5.476	10	120.6141	5.476	10
956	856	930	0:SP3_SP2_SP2	N	N[6]	C	3:3:1:	4:3:3:	3:3:1:	N[6]-3:C-3:H-1:	C[6]-4:C[6]-3:N-3:	C[6a]-3:N-3:O-1:	N(N[6]C[6]2)(CC[6a]O)(H)	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCH)	C(C[6a]C[6a]2)(NN[6]H)(O)	N(N[6]C[6]2)(CC[6a]O)(H)	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCH){1|N<3>,1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(NN[6]H)(O)	118.9970	0.000	1	118.9970	0.000	1	118.9970	0.000	1	118.9970	0.000	1	119.0825	0.015	2	119.0825	0.015	2
956	856	930	0:SP3_SP2_SP2	N	N[6]	C	3:4:3:	4:3:3:	3:3:1:	N[6]-3:C-4:C-3:	C[6]-4:C[6]-3:N-3:	N-3:N-3:O-1:	N(N[6]C[6]2)(CH3)(CNO)	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCC)	C(NN[6]C)(NHH)(O)	N(N[6]C[6]2)(CH3)(CNO)	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCC){1|C<4>,1|N<3>,3|H<1>}	C(NN[6]C)(NHH)(O)	119.1680	0.000	1	119.1680	0.000	1	119.1680	0.000	1	119.1680	0.000	1	119.0825	0.015	2	119.0825	0.015	2
956	856	930	0:SP3_SP2_SP3	N	N[6]	C	3:3:4:	4:4:3:	3:3:1:	N[6]-3:C-3:C-4:	C[6]-4:C[6]-4:N-3:	C[6a]-3:N-3:O-1:	N(N[6]C[6]2)(CC[6a]O)(CCHH)	N[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(NCC)	C(C[6a]C[6a]2)(NN[6]C)(O)	N(N[6]C[6]2)(CC[6a]O)(CCHH)	N[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(NCC){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(NN[6]C)(O)	115.7750	0.000	1	115.7750	0.000	1	115.7750	0.000	1	115.7750	0.000	1	116.1790	0.326	2	116.1790	0.326	2
956	856	930	0:SP3_SP2_SP3	N	N[6]	C	3:4:3:	4:4:3:	3:3:1:	N[6]-3:C-4:C-3:	C[6]-4:C[6]-4:N-3:	C[6a]-3:N-3:O-1:	N(N[6]C[6]2)(CC[6a]2H)(CC[6a]O)	N[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(NCC)	C(C[6a]C[6a]2)(NN[6]C)(O)	N(N[6]C[6]2)(CC[6a]2H)(CC[6a]O)	N[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(NCC){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(NN[6]C)(O)	116.5830	0.000	1	116.5830	0.000	1	116.5830	0.000	1	116.5830	0.000	1	116.1790	0.326	2	116.1790	0.326	2