930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:2:3:	3:2:3:	3:1:1:	C[5a]-3:N-2:N-3:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(NC[6a])(NHH)	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CNN)	N(CC[5a]N)(H)2	C(C[5a]C[5a]N[5a])(NC[6a])(NHH)	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CNN){2|C<4>}	N(CC[5a]N)(H)2	116.4270	0.000	1	116.4270	0.000	1	116.4270	0.000	1	116.4270	0.000	1	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:N-2:N-3:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a,6a]N[5a])(NC[6a])(NCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CNN)	N(CC[5a]N)(CC3)(H)	C(C[5a]C[5a,6a]N[5a])(NC[6a])(NCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CNN){1|H<1>,4|C<3>}	N(CC[5a]N)(CC3)(H)	111.8825	0.012	2	111.8825	0.000	2	111.8825	0.000	2	111.8825	0.000	2	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	2:2:3:	3:1:1:	C[5a]-3:N-3:O-1:	N[5a]-2:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]N[5a]2)(NHH)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNO)	N(CC[5a]O)(H)2	C(C[5a]N[5a]2)(NHH)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNO){1|C<4>,1|H<1>}	N(CC[5a]O)(H)2	115.9627	0.118	3	115.6262	0.462	4	115.6262	0.462	4	115.6262	0.462	4	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	2:2:3:	3:1:1:	C[5a]-3:N-3:O-1:	N[5a]-2:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]N[5a]2)(NHH)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNO)	N(CC[5a]O)(H)2	C(C[5a]N[5a]2)(NHH)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNO){2|H<1>}	N(CC[5a]O)(H)2	114.6170	0.000	1	115.6262	0.462	4	115.6262	0.462	4	115.6262	0.462	4	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	2:2:3:	3:2:1:	C[5a]-3:N-3:O-1:	N[5a]-2:N[5a]-2:C-3:	C-3:N-2:H-1:	C(C[5a]N[5a]2)(NHN)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNO)	N(CC[5a]O)(NC)(H)	C(C[5a]N[5a]2)(NHN)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNO){2|H<1>}	N(CC[5a]O)(NC)(H)	113.4398	1.614	5	113.4398	2.604	5	113.4398	2.604	5	113.4398	2.604	5	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	N[5a]-2:N[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]N[5a]2)(NHN)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNO)	N(CC[5a]O)(NCH)(H)	C(C[5a]N[5a]2)(NHN)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNO){2|H<1>}	N(CC[5a]O)(NCH)(H)	115.0705	0.260	2	115.0705	0.067	2	115.5273	0.660	3	114.2059	2.431	7	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	N[5a]-2:N[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]N[5a]2)(NHN)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNO)	N(CC[5a]O)(NHH)(H)	C(C[5a]N[5a]2)(NHN)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNO){1|H<1>,1|N<3>}	N(CC[5a]O)(NHH)(H)	116.4410	0.000	1	116.4410	0.000	1	115.5273	0.660	3	114.2059	2.431	7	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	N[5a]-2:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]2)(NC[6a]H)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]N[5a]2)(NC[6a]H)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	112.7000	0.678	3	112.7000	0.460	3	112.7000	0.460	3	114.2059	2.431	7	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	N[5a]-2:O[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]O[5a])(NC[6a]H)(O)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]N[5a]O[5a])(NC[6a]H)(O)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CNO){1|N<3>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	114.7590	0.000	1	114.7590	0.000	1	114.7590	0.000	1	114.2059	2.431	7	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	2:2:3:	3:4:1:	C[5a]-3:N-3:H-1:	N[5a]-2:S[5a]-2:C-3:	C-3:C-4:O-1:	C(C[5a]N[5a]S[5a])(NCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHN)	N(CC[5a]H)(CH3)(O)	C(C[5a]N[5a]S[5a])(NCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHN){2|C<3>}	N(CC[5a]H)(CH3)(O)	123.5840	0.000	1	123.5840	0.000	1	123.5840	0.000	1	123.5840	0.000	1	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	2:2:3:	4:3:1:	C[5a]-3:N-3:O-1:	N[5a]-2:O[5a]-2:C-3:	C-4:C-3:H-1:	C(C[5a]N[5a]O[5a])(NCH)(O)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CNO)	N(CC[6a]HH)(CC[5a]O)(H)	C(C[5a]N[5a]O[5a])(NCH)(O)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CNO){2|C<3>}	N(CC[6a]HH)(CC[5a]O)(H)	113.7500	0.000	1	113.7500	0.000	1	113.2965	0.967	6	113.5049	1.109	7	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	2:2:3:	4:3:1:	C[5a]-3:N-3:O-1:	N[5a]-2:O[5a]-2:C-3:	C-4:C-3:H-1:	C(C[5a]N[5a]O[5a])(NCH)(O)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CNO)	N(CC[6a]CC)(CC[5a]O)(H)	C(C[5a]N[5a]O[5a])(NCH)(O)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CNO){1|C<4>}	N(CC[6a]CC)(CC[5a]O)(H)	113.1458	1.227	4	113.1458	1.505	4	113.2965	0.967	6	113.5049	1.109	7	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	2:2:3:	4:3:1:	C[5a]-3:N-3:O-1:	N[5a]-2:O[5a]-2:C-3:	C-4:C-3:H-1:	C(C[5a]N[5a]O[5a])(NCH)(O)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CNO)	N(CC[6a]CH)(CC[5a]O)(H)	C(C[5a]N[5a]O[5a])(NCH)(O)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CNO){1|C<3>}	N(CC[6a]CH)(CC[5a]O)(H)	113.4460	0.000	1	113.4460	0.000	1	113.2965	0.967	6	113.5049	1.109	7	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	2:2:3:	4:3:1:	C[5a]-3:N-3:O-1:	N[5a]-2:S[5a]-2:C-3:	C-4:C-3:H-1:	C(C[5a]N[5a]S[5a])(NCH)(O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CNO)	N(CC[6a]HH)(CC[5a]O)(H)	C(C[5a]N[5a]S[5a])(NCH)(O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CNO){2|C<3>}	N(CC[6a]HH)(CC[5a]O)(H)	114.7550	0.000	1	114.7550	0.000	1	114.7550	0.000	1	113.5049	1.109	7	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:D-1:D-1:	C(C[5a]C[5a,6]N[5a])(NDD)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	N(CC[5a]O)(D)2	C(C[5a]C[5a,6]N[5a])(NDD)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){1|D<1>,1|H<1>,2|C<4>}	N(CC[5a]O)(D)2	118.4640	0.000	1	118.4640	0.000	1	118.4640	0.000	1	116.8855	2.684	48	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a,6]N[5a])(NHH)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CNO)	N(CC[5a]O)(H)2	C(C[5a]C[5a,6]N[5a])(NHH)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CNO){1|C<4>,2|C<3>,2|H<1>}	N(CC[5a]O)(H)2	115.8900	0.000	1	115.8900	0.000	1	118.0777	0.841	17	116.8855	2.684	48	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a,6]N[5a])(NHH)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	N(CC[5a]O)(H)2	C(C[5a]C[5a,6]N[5a])(NHH)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){2|C<4>,2|H<1>}	N(CC[5a]O)(H)2	118.2144	0.747	16	118.2144	0.558	16	118.0777	0.841	17	116.8855	2.684	48	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a,6a]N[5a])(NHH)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CNO)	N(CC[5a]O)(H)2	C(C[5a]C[5a,6a]N[5a])(NHH)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CNO){1|C<3>,1|H<1>,1|N<2>}	N(CC[5a]O)(H)2	115.5817	1.084	8	115.5817	1.174	8	115.5817	1.174	8	116.8855	2.684	48	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO)	N(CC[5a]O)(H)2	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){1|C<3>,1|C<4>}	N(CC[5a]O)(H)2	114.7230	0.434	2	114.7230	0.188	2	116.0141	1.030	11	116.8855	2.684	48	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	N(CC[5a]O)(H)2	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|C<4>}	N(CC[5a]O)(H)2	114.5520	0.000	1	115.2995	1.118	2	116.0141	1.030	11	116.8855	2.684	48	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	N(CC[5a]O)(H)2	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|H<1>}	N(CC[5a]O)(H)2	116.0470	0.000	1	115.2995	1.118	2	116.0141	1.030	11	116.8855	2.684	48	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CNO)	N(CC[5a]O)(H)2	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CNO){1|C<4>,1|H<1>}	N(CC[5a]O)(H)2	116.6530	0.694	5	116.6530	0.481	5	116.0141	1.030	11	116.8855	2.684	48	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CNO)	N(CC[5a]O)(H)2	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CNO){1|C<4>}	N(CC[5a]O)(H)2	116.8370	0.000	1	116.8370	0.000	1	116.0141	1.030	11	116.8855	2.684	48	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO)	N(CC[5a]O)(H)2	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO){1|C<3>}	N(CC[5a]O)(H)2	116.0080	0.000	1	116.0080	0.000	1	116.0141	1.030	11	116.8855	2.684	48	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]O[5a])(NHH)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO)	N(CC[5a]O)(H)2	C(C[5a]C[5a]O[5a])(NHH)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO){2|C<3>}	N(CC[5a]O)(H)2	115.1630	0.000	1	115.1630	0.000	1	116.1845	0.844	4	116.8855	2.684	48	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]O[5a])(NHH)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CNO)	N(CC[5a]O)(H)2	C(C[5a]C[5a]O[5a])(NHH)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CNO){1|C<3>}	N(CC[5a]O)(H)2	116.5250	0.756	3	116.5250	0.571	3	116.1845	0.844	4	116.8855	2.684	48	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]S[5a])(NHH)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO)	N(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(NHH)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	N(CC[5a]O)(H)2	118.6080	0.000	1	118.6080	0.000	1	118.3674	2.284	5	116.8855	2.684	48	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]S[5a])(NHH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(NHH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<4>,1|H<1>}	N(CC[5a]O)(H)2	117.9135	0.916	2	117.9135	0.839	2	118.3674	2.284	5	116.8855	2.684	48	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]S[5a])(NHH)(O)	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CNO)	N(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(NHH)(O)	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CNO){1|O<1>}	N(CC[5a]O)(H)2	118.7010	2.758	2	118.7010	7.605	2	118.3674	2.284	5	116.8855	2.684	48	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:N-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]N[5a]2)(NHH)(O)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(CNO)	N(CC[5a]O)(H)2	C(C[5a]N[5a]2)(NHH)(O)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(CNO){1|C<2>}	N(CC[5a]O)(H)2	113.6670	0.464	2	113.6670	0.215	2	113.6670	0.215	2	116.8855	2.684	48	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	N(CC[5a]O)(NC)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	N(CC[5a]O)(NC)(H)	114.9687	0.443	6	114.7835	0.352	8	113.9776	1.733	14	116.3522	8.383	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	N(CC[5a]O)(NC)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<4>,1|H<1>}	N(CC[5a]O)(NC)(H)	114.2280	0.813	2	114.7835	0.352	8	113.9776	1.733	14	116.3522	8.383	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	N(CC[5a]O)(NC)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|C<3>}	N(CC[5a]O)(NC)(H)	112.8272	1.394	5	112.8272	1.942	5	113.9776	1.733	14	116.3522	8.383	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	N(CC[5a]O)(NC[5])(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|C<3>}	N(CC[5a]O)(NC[5])(H)	113.2830	0.000	1	113.2830	0.000	1	113.9776	1.733	14	116.3522	8.383	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CNO)	N(CC[5a]O)(NC)(H)	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CNO){2|C<3>}	N(CC[5a]O)(NC)(H)	113.5190	0.588	2	113.5190	0.346	2	115.3760	2.821	31	116.3522	8.383	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO)	N(CC[5a]O)(NC)(H)	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO){2|C<3>}	N(CC[5a]O)(NC)(H)	114.2340	0.000	1	114.2340	0.000	1	115.3760	2.821	31	116.3522	8.383	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	N(CC[5a]O)(NC)(H)	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(NC)(H)	115.2521	1.312	26	115.2521	1.722	26	115.3760	2.821	31	116.3522	8.383	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	N(CC[5a]O)(NC[5,6])(H)	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(NC[5,6])(H)	119.4150	0.072	2	119.4150	0.005	2	115.3760	2.821	31	116.3522	8.383	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	N(CC[5a]O)(NC)(H)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){1|C<3>,1|C<4>}	N(CC[5a]O)(NC)(H)	116.3185	1.117	2	116.3185	1.247	2	118.8924	8.395	25	116.3522	8.383	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CNO)	N(CC[5a]O)(NC)(H)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(NC)(H)	120.6170	0.000	1	120.6170	0.000	1	118.8924	8.395	25	116.3522	8.383	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(CC[5a]O)(NC)(H)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(NC)(H)	119.3031	2.770	21	119.3031	7.671	21	118.8924	8.395	25	116.3522	8.383	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CNO)	N(CC[5a]O)(NC)(H)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CNO){1|C<3>,1|O<2>}	N(CC[5a]O)(NC)(H)	113.6920	0.000	1	113.6920	0.000	1	118.8924	8.395	25	116.3522	8.383	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO)	N(CC[5a]O)(NHH)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	N(CC[5a]O)(NHH)(H)	115.4860	0.000	1	115.4860	0.000	1	115.2011	0.990	10	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	N(CC[5a]O)(NCH)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|C<3>}	N(CC[5a]O)(NCH)(H)	113.9253	0.340	3	113.9253	0.116	3	115.2011	0.990	10	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	N(CC[5a]O)(NHH)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|N<3>}	N(CC[5a]O)(NHH)(H)	115.8568	0.611	5	115.8568	0.373	5	115.2011	0.990	10	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]N[5a]N)(N[5a]S[5a])(CNO)	N(CC[5a]O)(NCH)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]N[5a]N)(N[5a]S[5a])(CNO)	N(CC[5a]O)(NCH)(H)	115.4650	0.000	1	115.4650	0.000	1	115.2011	0.990	10	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	113.5530	0.000	1	113.5530	0.000	1	113.9719	1.054	11	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|B<4>,1|C<4>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	114.4500	0.740	3	114.6096	0.386	5	113.9719	1.054	11	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	114.8490	0.506	2	114.6096	0.386	5	113.9719	1.054	11	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CNO){1|C<4>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	113.6380	0.000	1	113.6380	0.000	1	113.9719	1.054	11	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CNO){3|C<3>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	112.3440	0.000	1	112.3440	0.000	1	113.9719	1.054	11	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO)	N(C[6a]C[6a]N[6a])(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){2|C<4>}	N(C[6a]C[6a]N[6a])(CC[5a]O)(H)	112.8180	0.000	1	112.8180	0.000	1	113.9719	1.054	11	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|O<2>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	115.2920	0.000	1	115.2920	0.000	1	113.9719	1.054	11	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]C[3])(N[5a]N[5a])(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]C[3])(N[5a]N[5a])(CNO){1|C<3>,1|H<1>,2|C<4>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	112.9980	0.000	1	112.9980	0.000	1	113.9719	1.054	11	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	N[6]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NN[6]H)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO)	N(N[6]C[6]2)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NN[6]H)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO){2|C<3>}	N(N[6]C[6]2)(CC[5a]O)(H)	116.4390	0.445	2	116.4390	0.198	2	116.4390	0.198	2	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){1|C<3>,1|H<1>}	N(CC[5a]O)(CNS)(H)	115.6730	0.000	1	114.1910	1.904	19	114.3123	2.098	20	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(CNS)(H)	114.1087	1.371	18	114.1910	1.904	19	114.3123	2.098	20	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	N(CC[5a]O)(CN[6]S)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(CN[6]S)(H)	116.6170	0.000	1	116.6170	0.000	1	114.3123	2.098	20	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CNO)	N(CC[5a]O)(NHH)(H)	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CNO){2|C<3>}	N(CC[5a]O)(NHH)(H)	115.5707	0.313	3	115.5707	0.098	3	114.5129	1.003	8	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	N(CC[5a]O)(NCH)(H)	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(NCH)(H)	113.6985	0.175	2	113.6985	0.031	2	114.5129	1.003	8	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	N(CC[5a]O)(NCuC)(H)	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(NCuC)(H)	113.5650	0.434	2	113.5650	0.188	2	114.5129	1.003	8	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	N(CC[5a]O)(NHP)(H)	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(NHP)(H)	114.8640	0.000	1	114.8640	0.000	1	114.5129	1.003	8	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(NC[5a]H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	N(C[5a]C[5a]O[5a])(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(NC[5a]H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	N(C[5a]C[5a]O[5a])(CC[5a]O)(H)	114.6410	0.000	1	114.6410	0.000	1	114.6410	0.000	1	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CNO){4|C<3>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	113.2370	0.854	2	113.2370	0.730	2	114.7014	2.278	11	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	114.7824	1.577	7	114.7824	2.486	7	114.7014	2.278	11	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	N(C[6a]C[6a]N[6a])(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	N(C[6a]C[6a]N[6a])(CC[5a]O)(H)	115.9450	0.000	1	115.9450	0.000	1	114.7014	2.278	11	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]P)(O[5a]N[5a])(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]P)(O[5a]N[5a])(CNO){1|C<4>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	115.8190	0.000	1	115.8190	0.000	1	114.7014	2.278	11	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO)	N(CC[5a]O)(CNO)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO){1|C<2>,1|N<3>,2|C<3>}	N(CC[5a]O)(CNO)(H)	116.2210	0.662	2	116.2210	0.438	2	115.5917	0.629	22	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(CNS)(H)	115.5288	0.792	20	115.5288	0.627	20	115.5917	0.629	22	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	N(CC[5a]O)(NCH)(H)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(NCH)(H)	116.2490	0.000	1	116.2490	0.000	1	115.0063	3.719	10	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(CC[5a]O)(NCH)(H)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(NCH)(H)	114.3043	1.157	3	114.3043	1.338	3	115.0063	3.719	10	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(CC[5a]O)(NCuC)(H)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(NCuC)(H)	113.9740	0.692	4	113.9740	0.479	4	115.0063	3.719	10	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(CC[5a]O)(NHH)(H)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(NHH)(H)	115.3100	0.000	1	115.3100	0.000	1	115.0063	3.719	10	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CNO)	N(CC[5a]O)(NHS)(H)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CNO){1|H<1>}	N(CC[5a]O)(NHS)(H)	119.6950	0.000	1	119.6950	0.000	1	115.0063	3.719	10	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[6]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(NC[6]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(C[6]C[6]2)(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(NC[6]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|H<1>}	N(C[6]C[6]2)(CC[5a]O)(H)	113.9425	0.788	4	113.9425	0.622	4	113.9425	0.622	4	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	115.8793	0.317	3	115.8793	0.100	3	115.1373	2.686	21	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	N(C[6a]C[6a,6a]C[6a])(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){2|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[5a]O)(H)	116.6870	0.000	1	116.6870	0.000	1	115.1373	2.686	21	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO){4|C<3>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	115.0290	2.447	6	115.0290	5.987	6	115.1373	2.686	21	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	116.1597	0.113	3	114.5746	2.239	7	115.1373	2.686	21	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	113.3858	0.271	4	114.5746	2.239	7	115.1373	2.686	21	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(C[6a]C[6a]N[6a])(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	N(C[6a]C[6a]N[6a])(CC[5a]O)(H)	116.4920	0.000	1	116.4920	0.000	1	115.1373	2.686	21	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CNO)	N(C[6a]C[6a,6a]C[6a])(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CNO){2|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[5a]O)(H)	115.9170	0.000	1	115.9170	0.000	1	115.1373	2.686	21	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO)	N(C[6a]C[6a,6a]C[6a])(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO){2|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[5a]O)(H)	114.9750	0.000	1	114.9750	0.000	1	115.1373	2.686	21	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO)	N(C[6a]C[6,6a]C[6a])(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO){1|C<4>}	N(C[6a]C[6,6a]C[6a])(CC[5a]O)(H)	113.9790	0.000	1	113.9790	0.000	1	115.1373	2.686	21	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	N[5]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(NN[5]H)(O)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CNO)	N(N[5]C[5]2)(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(NN[5]H)(O)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CNO)	N(N[5]C[5]2)(CC[5a]O)(H)	113.4520	0.000	1	113.4520	0.000	1	113.4520	0.000	1	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]2)(NC[6a]H)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]N[5a]2)(NC[6a]H)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CNO){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	113.8572	0.616	5	113.8572	0.380	5	113.8572	0.380	5	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:S-1:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(NC[6a]H)(S)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNS)	N(C[6a]C[6a]2)(CC[5a]S)(H)	C(C[5a]C[5a]O[5a])(NC[6a]H)(S)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNS){1|H<1>,1|N<3>}	N(C[6a]C[6a]2)(CC[5a]S)(H)	114.6750	0.194	2	114.6750	0.038	2	114.6750	0.038	2	114.8133	1.882	128	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:C-2:	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(CNO)	N(CC[5a]O)2(CC)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(CNO){1|S<2>,2|C<3>}	N(CC[5a]O)2(CC)	125.2950	0.728	2	125.2950	0.530	2	125.2950	0.530	2	125.2950	0.530	2	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:C-3:	C(C[5a]C[5a]O[5a])(NC[5a]C)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CC[6a]O)	C(C[5a]C[5a]O[5a])(NC[5a]C)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CC[6a]O)	118.0680	0.000	1	118.0680	0.000	1	118.0680	0.000	1	116.8000	3.216	2	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:C-3:	C(C[5a]C[5a]S[5a])(NC[5a]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CCO)	C(C[5a]C[5a]S[5a])(NC[5a]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CCO)	115.5320	0.000	1	115.5320	0.000	1	115.5320	0.000	1	116.8000	3.216	2	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:4:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[6]-3:C-3:C-4:	C(C[5a]C[5a]S[5a])(NC[6]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(C[6]C[6]2)(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(NC[6]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|H<1>}	N(C[6]C[6]2)(CC[5a]O)(CH3)	118.2720	0.000	1	118.2720	0.000	1	118.2720	0.000	1	117.2137	1.019	3	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:4:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:C-4:	C(C[5a]C[5a]S[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(CNO){2|C<3>}	N(C[6a]C[6a]2)(CC[5a]O)(CCHH)	117.1070	0.000	1	117.1070	0.000	1	116.6845	0.357	2	117.2137	1.019	3	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:3:4:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:C-4:	C(C[5a]C[5a]S[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(CNO){2|C<3>}	N(C[6a]C[6a]2)(CC[5a]O)(CH3)	116.2620	0.000	1	116.2620	0.000	1	116.6845	0.357	2	117.2137	1.019	3	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a,6a]N[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a,6a]N[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO){1|C<4>,1|H<1>,2|C<3>}	N(CC[5a]O)(CCHH)(H)	115.3357	0.271	3	115.3357	0.074	3	115.3357	0.074	3	115.6413	2.651	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO)	N(CC[5a]O)(CH3)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO){2|C<3>}	N(CC[5a]O)(CH3)(H)	113.6230	0.000	1	113.6230	0.000	1	114.9133	1.717	16	115.6413	2.651	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	N(CC[5a]O)(CCHH)(H)	116.8560	0.000	1	116.6757	1.397	3	114.9133	1.717	16	115.6413	2.651	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<4>,1|H<1>}	N(CC[5a]O)(CCHH)(H)	116.5855	1.657	2	116.6757	1.397	3	114.9133	1.717	16	115.6413	2.651	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO)	N(CC[5a]O)(CCCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){2|C<4>}	N(CC[5a]O)(CCCH)(H)	114.6000	0.499	2	114.6000	0.249	2	114.9133	1.717	16	115.6413	2.651	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	N(CC[5a]O)(CCCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|Mn<6>}	N(CC[5a]O)(CCCH)(H)	114.2540	0.000	1	114.2540	0.000	1	114.9133	1.717	16	115.6413	2.651	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CNO)	N(CC[5a]O)(CC3)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CNO){1|C<3>}	N(CC[5a]O)(CC3)(H)	114.6920	0.000	1	114.6920	0.000	1	114.9133	1.717	16	115.6413	2.651	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO)	N(CC[5a]O)(CCCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO){1|C<4>}	N(CC[5a]O)(CCCH)(H)	114.4153	1.334	6	114.4153	1.779	6	114.9133	1.717	16	115.6413	2.651	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO){1|N<3>}	N(CC[5a]O)(CCHH)(H)	115.1625	0.730	2	115.1625	0.534	2	114.9133	1.717	16	115.6413	2.651	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(CCHH)(H)	120.5110	0.000	1	120.5110	0.000	1	116.9646	2.914	8	115.6413	2.651	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	N(CC[5a]O)(CCCH)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(CCCH)(H)	116.8918	0.751	5	116.8918	0.564	5	116.9646	2.914	8	115.6413	2.651	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CNO)	N(CC[5a]O)(CH3)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CNO){1|C<3>}	N(CC[5a]O)(CH3)(H)	114.8870	0.000	1	114.8870	0.000	1	116.9646	2.914	8	115.6413	2.651	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CNO){1|C<3>}	N(CC[5a]O)(CCHH)(H)	115.8600	0.000	1	115.8600	0.000	1	116.9646	2.914	8	115.6413	2.651	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(CC[5a]O)(CCCH)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|H<1>}	N(CC[5a]O)(CCCH)(H)	117.1805	3.331	2	117.1805	11.097	2	116.8360	3.874	4	115.6413	2.651	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|H<1>}	N(CC[5a]O)(CCHH)(H)	116.4915	0.223	2	116.4915	0.050	2	116.8360	3.874	4	115.6413	2.651	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:N-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]N[5a]2)(NCH)(O)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]N[5a]2)(NCH)(O)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	N(CC[5a]O)(CCHH)(H)	114.1290	0.000	1	114.1290	0.000	1	115.1060	0.722	3	115.6413	2.651	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:N-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]N[5a]2)(NCH)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]N[5a]2)(NCH)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(CCHH)(H)	115.5945	0.114	2	115.5945	0.013	2	115.1060	0.722	3	115.6413	2.651	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:N-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:N-4:H-1:	C(C[5a]N[5a]2)(NHN)(O)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CNO)	N(CC[5a]O)(NH3)(H)	C(C[5a]N[5a]2)(NHN)(O)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CNO){1|N<3>}	N(CC[5a]O)(NH3)(H)	114.4460	0.000	1	114.4460	0.000	1	114.4460	0.000	1	115.6413	2.651	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:3:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:C-4:C-3:	C(C[5a]C[5a,6a]N[5a])(NCC)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CNO)	N(CC[5a]O)(CH3)(CHH)	C(C[5a]C[5a,6a]N[5a])(NCC)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CNO){1|C<3>,1|H<1>,1|N<2>}	N(CC[5a]O)(CH3)(CHH)	119.3870	0.000	1	119.3870	0.000	1	119.3870	0.000	1	118.6890	1.686	3	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:C-3:	C(C[5a]C[5a]O[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	N(CC[5a]O)(CCHH)(CCO)	C(C[5a]C[5a]O[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(CCHH)(CCO)	117.1910	0.000	1	117.1910	0.000	1	117.1910	0.000	1	118.6890	1.686	3	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:N-3:	C(C[5a]C[5a]S[5a])(NCN)(O)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CNO)	N(CC[5a]O)(CC3)(NCH)	C(C[5a]C[5a]S[5a])(NCN)(O)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CNO)	N(CC[5a]O)(CC3)(NCH)	119.4890	0.000	1	119.4890	0.000	1	119.4890	0.000	1	118.6890	1.686	3	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:4:	C[5a]-3:N-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:C-4:	C(C[5a]C[5a]S[5a])(NCC)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CHN)	N(CC[5a]H)(CH3)2	C(C[5a]C[5a]S[5a])(NCC)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CHN){1|H<1>,1|N<2>}	N(CC[5a]H)(CH3)2	132.3780	0.191	2	132.3780	0.036	2	132.3780	0.036	2	122.8736	36.836	8	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:4:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:C-4:	C(C[5a]C[5a]O[5a])(NCC)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CNO)	N(CC[5a]O)(CCCH)2	C(C[5a]C[5a]O[5a])(NCC)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CNO){2|C<3>,2|H<1>}	N(CC[5a]O)(CCCH)2	117.3460	0.000	1	117.3460	0.000	1	118.9915	5.415	2	122.8736	36.836	8	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:4:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:C-4:	C(C[5a]C[5a]O[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CNO)	N(CC[5a]O)(CH3)2	C(C[5a]C[5a]O[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CNO){1|C<3>}	N(CC[5a]O)(CH3)2	120.6370	0.000	1	120.6370	0.000	1	118.9915	5.415	2	122.8736	36.836	8	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:4:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:C-4:	C(C[5a]C[5a]S[5a])(NCC)(O)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CNO)	N(CC[5a]O)(CH3)2	C(C[5a]C[5a]S[5a])(NCC)(O)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CNO){1|C<3>,1|S<2>}	N(CC[5a]O)(CH3)2	121.4985	0.247	2	121.4985	0.061	2	120.0625	3.327	4	122.8736	36.836	8	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:4:4:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:C-4:	C(C[5a]C[5a]S[5a])(NCC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	N(CC[5a]O)(CCHH)2	C(C[5a]C[5a]S[5a])(NCC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){1|C<3>,1|C<4>}	N(CC[5a]O)(CCHH)2	118.6265	1.293	2	118.6265	1.673	2	120.0625	3.327	4	122.8736	36.836	8	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C[6]-4:C-3:H-1:	C(C[5a]C[5a,6a]N[5a])(NC[6]H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO)	N(C[6]C[6]2H)(CC[5a]O)(H)	C(C[5a]C[5a,6a]N[5a])(NC[6]H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO){1|C<4>,1|H<1>,2|C<3>}	N(C[6]C[6]2H)(CC[5a]O)(H)	116.5200	1.248	4	116.5200	1.559	4	116.5200	1.559	4	115.7922	2.424	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	N(CC[6a]HH)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	N(CC[6a]HH)(CC[5a]O)(H)	116.7363	0.382	3	116.7363	0.146	3	114.9673	1.288	41	115.7922	2.424	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CNO)	N(CC[6a]HH)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CNO){1|C<4>,1|H<1>,2|C<3>}	N(CC[6a]HH)(CC[5a]O)(H)	115.4190	0.173	2	115.4190	0.030	2	114.9673	1.288	41	115.7922	2.424	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO)	N(CC[5a]CH)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){2|C<4>}	N(CC[5a]CH)(CC[5a]O)(H)	115.8645	1.241	4	115.8645	1.540	4	114.9673	1.288	41	115.7922	2.424	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO)	N(CC[5a]HH)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){2|C<4>}	N(CC[5a]HH)(CC[5a]O)(H)	114.7545	1.190	2	114.7545	1.416	2	114.9673	1.288	41	115.7922	2.424	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	N(CC[5a]HH)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|C<3>}	N(CC[5a]HH)(CC[5a]O)(H)	116.4930	0.000	1	116.4930	0.000	1	114.9673	1.288	41	115.7922	2.424	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO)	N(CC[5]CH)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO){1|C<4>}	N(CC[5]CH)(CC[5a]O)(H)	115.2475	1.092	4	115.2475	1.192	4	114.9673	1.288	41	115.7922	2.424	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO)	N(CC[5]C[6]H)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO){1|C<4>}	N(CC[5]C[6]H)(CC[5a]O)(H)	115.8820	0.000	1	115.8820	0.000	1	114.9673	1.288	41	115.7922	2.424	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO)	N(CC[5a]CH)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO){1|C<4>}	N(CC[5a]CH)(CC[5a]O)(H)	114.4283	0.885	24	114.4283	0.784	24	114.9673	1.288	41	115.7922	2.424	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CNO)	N(CC[6a]HH)(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CNO){1|C<4>}	N(CC[6a]HH)(CC[5a]O)(H)	116.8680	0.000	1	116.8680	0.000	1	116.8680	0.000	1	115.7922	2.424	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C[3x6]-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(NC[3x6]H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	N(C[3x6]C[6,6]3)(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(NC[3x6]H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	N(C[3x6]C[6,6]3)(CC[5a]O)(H)	116.2280	0.000	1	116.2280	0.000	1	116.2280	0.000	1	115.7922	2.424	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	S-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(NHS)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO)	N(SC[6a]OO)(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(NHS)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO){2|C<3>}	N(SC[6a]OO)(CC[5a]O)(H)	114.1070	0.000	1	114.1070	0.000	1	114.1070	0.000	1	115.7922	2.424	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO)	N(CC[6a]HH)(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	N(CC[6a]HH)(CC[5a]O)(H)	118.3420	1.049	2	118.3420	1.101	2	117.2053	1.568	22	115.7922	2.424	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO)	N(CC[6a]CC)(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO){2|C<3>,2|H<1>}	N(CC[6a]CC)(CC[5a]O)(H)	119.0050	0.000	1	119.0050	0.000	1	117.2053	1.568	22	115.7922	2.424	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO)	N(CC[6a]CH)(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO){2|C<3>,2|C<4>}	N(CC[6a]CH)(CC[5a]O)(H)	118.5270	0.000	1	118.5270	0.000	1	117.2053	1.568	22	115.7922	2.424	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(CC[5]HH)(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|Cl<1>,1|H<1>}	N(CC[5]HH)(CC[5a]O)(H)	117.4060	1.813	2	117.4060	3.287	2	117.2053	1.568	22	115.7922	2.424	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(CC[6a]CH)(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|C<4>}	N(CC[6a]CH)(CC[5a]O)(H)	116.8919	1.185	14	116.8919	1.403	14	117.2053	1.568	22	115.7922	2.424	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(CC[6a]HH)(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|H<1>}	N(CC[6a]HH)(CC[5a]O)(H)	116.5010	0.526	2	116.5010	0.277	2	117.2053	1.568	22	115.7922	2.424	70	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:2:3:	4:3:4:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-4:C-3:C-4:	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO)	N(CC[6a]CH)(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){2|H<1>}	N(CC[6a]CH)(CC[5a]O)(CH3)	121.6545	0.240	2	121.6545	0.057	2	121.6545	0.057	2	121.6545	0.057	2	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:1:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNO)	N(CC[5a]O)(H)2	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNO){1|C<4>,1|H<1>}	N(CC[5a]O)(H)2	116.6670	0.000	1	116.6670	0.000	1	117.3270	0.516	6	116.9547	0.739	10	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:1:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(CNO)	N(CC[5a]O)(H)2	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(CNO){4|C<3>}	N(CC[5a]O)(H)2	117.6030	0.000	1	117.6030	0.000	1	117.3270	0.516	6	116.9547	0.739	10	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:1:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CNO)	N(CC[5a]O)(H)2	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CNO){2|C<3>}	N(CC[5a]O)(H)2	117.1420	0.000	1	117.1420	0.000	1	117.3270	0.516	6	116.9547	0.739	10	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:1:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CNO)	N(CC[5a]O)(H)2	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CNO){1|C<4>,2|C<3>}	N(CC[5a]O)(H)2	116.3900	0.000	1	116.3900	0.000	1	117.3270	0.516	6	116.9547	0.739	10	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:1:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNO)	N(CC[5a]O)(H)2	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNO){1|H<1>}	N(CC[5a]O)(H)2	118.0800	0.146	2	118.0800	0.021	2	117.3270	0.516	6	116.9547	0.739	10	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:1:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N(CC[5a]O)(H)2	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|Br<1>}	N(CC[5a]O)(H)2	115.6600	0.000	1	115.6600	0.000	1	116.1575	0.495	2	116.9547	0.739	10	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:1:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	N(CC[5a]O)(H)2	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|H<1>}	N(CC[5a]O)(H)2	116.6550	0.000	1	116.6550	0.000	1	116.1575	0.495	2	116.9547	0.739	10	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:1:1:	C[5a]-3:N-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CNO)	N(CC[5a]O)(H)2	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CNO){1|C<4>,2|C<3>}	N(CC[5a]O)(H)2	115.8390	0.000	1	115.8390	0.000	1	115.8390	0.000	1	116.9547	0.739	10	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:1:1:	C[5a]-3:N-3:S-1:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(NHH)(S)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNS)	N(CC[5a]S)(H)2	C(C[5a]C[5a]N[5a])(NHH)(S)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNS){2|H<1>}	N(CC[5a]S)(H)2	117.4310	0.000	1	117.4310	0.000	1	117.4310	0.000	1	116.9547	0.739	10	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:O-2:H-1:	C(C[5a]C[5a,6a]C[5a])(NHO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	N(CC[5a]H)(OH)(H)	C(C[5a]C[5a,6a]C[5a])(NHO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	N(CC[5a]H)(OH)(H)	127.5820	0.000	1	127.5820	0.000	1	127.5820	0.000	1	117.9289	15.677	17	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO)	N(CC[5a]O)(NC)(H)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO){1|H<1>}	N(CC[5a]O)(NC)(H)	121.1200	0.000	1	121.1200	0.000	1	119.9732	5.805	6	117.9289	15.677	17	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO)	N(CC[5a]O)(NC)(H)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<4>}	N(CC[5a]O)(NC)(H)	121.3180	0.000	1	121.3180	0.000	1	119.9732	5.805	6	117.9289	15.677	17	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(CNO)	N(CC[5a]O)(NC)(H)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(CNO){1|C<4>}	N(CC[5a]O)(NC)(H)	118.3890	0.000	1	118.3890	0.000	1	119.9732	5.805	6	117.9289	15.677	17	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	N(CC[5a]O)(NC)(H)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	N(CC[5a]O)(NC)(H)	119.6707	3.400	3	119.6707	11.559	3	119.9732	5.805	6	117.9289	15.677	17	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CNO)	N(CC[5a]O)(NC[6])(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	N(CC[5a]O)(NC[6])(H)	116.6850	0.000	1	116.6850	0.000	1	115.8697	6.742	9	117.9289	15.677	17	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO)	N(CC[5a]O)(NC)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO){4|C<3>}	N(CC[5a]O)(NC)(H)	116.7010	0.000	1	116.7010	0.000	1	115.8697	6.742	9	117.9289	15.677	17	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO)	N(CC[5a]O)(NC[6])(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO){4|C<3>}	N(CC[5a]O)(NC[6])(H)	115.5180	0.341	2	115.5180	0.116	2	115.8697	6.742	9	117.9289	15.677	17	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	N(CC[5a]O)(NC)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	N(CC[5a]O)(NC)(H)	121.5350	0.000	1	121.5350	0.000	1	115.8697	6.742	9	117.9289	15.677	17	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO)	N(CC[5a]O)(NC)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO){1|C<4>,1|H<1>}	N(CC[5a]O)(NC)(H)	116.7360	0.000	1	116.7360	0.000	1	115.8697	6.742	9	117.9289	15.677	17	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N(CC[5a]O)(NC)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	N(CC[5a]O)(NC)(H)	113.3780	0.609	3	113.3780	0.371	3	115.8697	6.742	9	117.9289	15.677	17	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:N-3:O-1:	N[5a,5a]-3:C[5a]-3:C-3:	C-3:N-2:H-1:	C(C[5a]N[5a,5a]C[5a])(NHN)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(CNO)	N(CC[5a]O)(NC)(H)	C(C[5a]N[5a,5a]C[5a])(NHN)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(CNO){1|C<3>,1|H<1>,1|S<2>}	N(CC[5a]O)(NC)(H)	114.5440	0.000	1	114.5440	0.000	1	114.5440	0.000	1	117.9289	15.677	17	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	N(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[5a]H)(H)	126.8430	0.000	1	126.8430	0.000	1	126.8430	0.000	1	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5a]C[5a]2)(NC[6a]O)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN)	N(C[6a]C[6a]2)(CC[5a]H)(O)	C(C[5a]C[5a]2)(NC[6a]O)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN){3|C<3>}	N(C[6a]C[6a]2)(CC[5a]H)(O)	123.7920	0.000	2	123.7920	0.000	2	123.7920	0.000	2	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	N(C[6a]C[5a,6a]C[6a])(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	N(C[6a]C[5a,6a]C[6a])(CC[5a]H)(H)	124.9690	0.000	1	126.2963	1.453	3	126.1710	1.032	4	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	N(C[6a]C[5a,6a]C[6a])(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	N(C[6a]C[5a,6a]C[6a])(CC[5a]H)(H)	126.9600	0.513	2	126.2963	1.453	3	126.1710	1.032	4	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	N(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(CC[5a]H)(H)	125.7950	0.000	1	125.7950	0.000	1	126.1710	1.032	4	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	N(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|Br<1>,1|C<4>}	N(C[6a]C[6a]2)(CC[5a]H)(H)	127.4855	0.172	2	127.4245	0.051	4	127.4245	0.051	4	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	N(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	N(C[6a]C[6a]2)(CC[5a]H)(H)	127.3635	0.329	2	127.4245	0.051	4	127.4245	0.051	4	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO){1|C<3>,1|C<4>,2|H<1>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	115.8480	0.000	1	116.2881	0.489	13	116.2881	0.489	13	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO){2|C<4>,2|H<1>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	116.3247	0.717	12	116.2881	0.489	13	116.2881	0.489	13	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO){1|H<1>,3|C<3>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	116.3210	0.000	1	116.3210	0.000	1	115.9355	0.297	2	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO){1|H<1>,2|C<3>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	115.5500	0.000	1	115.5500	0.000	1	115.9355	0.297	2	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CNO)	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CNO){1|C<3>}	N(CC[5a]O)(CNS)(H)	116.1770	0.682	4	116.1770	0.466	4	116.1770	0.466	4	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO)	N(CC[5a]O)(NHH)(H)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<3>}	N(CC[5a]O)(NHH)(H)	116.6120	0.000	1	116.6120	0.000	1	115.8110	1.283	2	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CNO)	N(CC[5a]O)(NC[6a]H)(H)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CNO){1|C<3>,1|H<1>}	N(CC[5a]O)(NC[6a]H)(H)	115.0100	0.000	1	115.0100	0.000	1	115.8110	1.283	2	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]2)(NC[5a]H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CNO)	N(C[5a]N[5a]S[5a])(CC[5a]O)(H)	C(C[5a]C[5a]2)(NC[5a]H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CNO){3|C<3>}	N(C[5a]N[5a]S[5a])(CC[5a]O)(H)	115.3160	1.278	2	115.3160	1.634	2	115.4880	0.906	3	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]2)(NC[5a]H)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	N(C[5a]N[5a]S[5a])(CC[5a]O)(H)	C(C[5a]C[5a]2)(NC[5a]H)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	N(C[5a]N[5a]S[5a])(CC[5a]O)(H)	115.8320	0.000	1	115.8320	0.000	1	115.4880	0.906	3	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CNO){1|C<4>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	116.9680	0.779	3	116.9680	0.607	3	115.0265	2.157	18	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CNO){1|C<4>,3|C<3>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	114.7140	0.854	2	114.7140	0.730	2	115.0265	2.157	18	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO){1|C<3>,1|C<4>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	115.1425	0.110	2	115.1425	0.012	2	115.0265	2.157	18	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO){1|H<1>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	117.0990	0.000	1	117.0990	0.000	1	115.0265	2.157	18	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CNO){1|C<3>,1|C<4>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	113.3825	0.562	4	113.3825	0.316	4	115.0265	2.157	18	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CNO){1|C<4>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	114.9630	0.000	1	114.9630	0.000	1	115.0265	2.157	18	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	114.7735	1.511	4	114.7735	2.283	4	115.0265	2.157	18	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]N[5a]N)2(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]N[5a]N)2(CNO){1|H<1>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	115.1740	0.000	1	115.1740	0.000	1	115.0265	2.157	18	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CNO)	N(CC[5a]O)(CC[6a]C)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CNO){1|C<4>}	N(CC[5a]O)(CC[6a]C)(H)	112.3330	0.000	1	112.3330	0.000	1	113.1845	1.450	2	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	N(CC[5a]O)(CNN)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|H<1>}	N(CC[5a]O)(CNN)(H)	114.0360	0.000	1	114.0360	0.000	1	113.1845	1.450	2	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	N(CC[5a]O)(NHH)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	N(CC[5a]O)(NHH)(H)	115.2830	0.000	1	115.2830	0.000	1	116.0373	3.561	8	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO)	N(CC[5a]O)(NHH)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO){1|C<4>,1|H<1>}	N(CC[5a]O)(NHH)(H)	118.6880	0.000	1	118.6880	0.000	1	116.0373	3.561	8	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	N(CC[5a]O)(NCH)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){1|C<4>,3|C<3>}	N(CC[5a]O)(NCH)(H)	117.6810	0.000	2	116.6497	3.191	3	116.0373	3.561	8	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	N(CC[5a]O)(NCH)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){4|C<3>}	N(CC[5a]O)(NCH)(H)	114.5870	0.000	1	116.6497	3.191	3	116.0373	3.561	8	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N(CC[5a]O)(NCH)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|H<1>}	N(CC[5a]O)(NCH)(H)	114.4300	0.000	1	114.4300	0.000	1	116.0373	3.561	8	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	N(CC[5a]O)(NHH)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|H<1>}	N(CC[5a]O)(NHH)(H)	116.5520	0.000	1	116.5520	0.000	1	116.0373	3.561	8	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	N(CC[5a]O)(NOO)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|H<1>}	N(CC[5a]O)(NOO)(H)	113.3960	0.000	1	113.3960	0.000	1	116.0373	3.561	8	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[5a]H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	N(C[5a]N[5a]2)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NC[5a]H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	N(C[5a]N[5a]2)(CC[5a]O)(H)	114.0565	0.264	2	114.0565	0.070	2	114.6728	0.689	4	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[5a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N(C[5a]C[5a]2)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NC[5a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	N(C[5a]C[5a]2)(CC[5a]O)(H)	115.2890	0.692	2	115.2890	0.478	2	114.6728	0.689	4	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CNO){2|C<3>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	113.4880	0.000	1	113.4880	0.000	1	115.2741	1.405	24	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	115.2441	0.844	10	115.2441	0.713	10	115.2741	1.405	24	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){4|C<3>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	115.0457	0.881	8	115.0457	0.777	8	115.2741	1.405	24	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	N(C[6a]C[6a]N[6a])(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){4|C<3>}	N(C[6a]C[6a]N[6a])(CC[5a]O)(H)	116.5840	1.150	2	116.5840	1.322	2	115.2741	1.405	24	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	113.2210	0.000	1	113.2210	0.000	1	115.2741	1.405	24	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO){1|H<1>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	116.9470	1.508	2	116.9470	2.273	2	115.2741	1.405	24	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a,6a]C[5a])(NC[6a]H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]N[5a,6a]C[5a])(NC[6a]H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO){1|O<1>,5|C<3>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	112.3690	0.000	1	112.3690	0.000	1	112.3690	0.000	1	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CNO){1|Br<1>,1|C<3>,1|N<2>}	N(C[6a]C[6a]2)(CC[5a]O)(H)	114.0605	0.614	2	114.0605	0.378	2	114.0605	0.378	2	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:S-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(S)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CNS)	N(C[6a]C[6a]2)(CC[5a]S)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(S)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CNS){2|C<3>}	N(C[6a]C[6a]2)(CC[5a]S)(H)	112.4840	0.000	1	112.4840	0.000	1	112.4840	0.000	1	116.6169	14.236	95	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:N-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C[6a]-3:B-3:C-3:	C(C[5a]C[5a,6a]N[5a])(NC[6a]B)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]B[5,5a]C[6a])(CHN)	N(C[6a]C[6a]2)(BC[6a]2)(CC[5a]H)	C(C[5a]C[5a,6a]N[5a])(NC[6a]B)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]B[5,5a]C[6a])(CHN){1|H<1>,2|O<2>,4|C<3>}	N(C[6a]C[6a]2)(BC[6a]2)(CC[5a]H)	130.1300	0.000	1	130.1300	0.000	1	130.1300	0.000	1	124.7147	22.128	3	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(NC[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO)	N(C[6a]C[6a]2)2(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(NC[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO){1|H<1>,2|C<3>}	N(C[6a]C[6a]2)2(CC[5a]O)	122.0070	0.518	2	122.0070	0.268	2	122.0070	0.268	2	124.7147	22.128	3	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:C-4:	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO)	N(CC[5a]O)2(CCHH)	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO){1|Br<1>,1|C<3>,1|O<2>}	N(CC[5a]O)2(CCHH)	123.7450	0.000	1	123.2621	0.564	15	123.2621	0.564	15	121.2353	9.194	23	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:C-4:	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO)	N(CC[5a]O)2(CCHH)	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO){1|C<3>,1|H<1>,1|O<2>}	N(CC[5a]O)2(CCHH)	122.9748	0.729	10	123.2621	0.564	15	123.2621	0.564	15	121.2353	9.194	23	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:C-4:	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO)	N(CC[5a]O)2(CCHH)	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO){1|O<2>,2|C<3>}	N(CC[5a]O)2(CCHH)	123.8595	0.455	4	123.2621	0.564	15	123.2621	0.564	15	121.2353	9.194	23	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:C-4:	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	N(C[6a]C[6a]2)(CC[5a]O)(CH3)	120.3660	0.000	1	120.3660	0.000	1	117.7127	2.154	7	121.2353	9.194	23	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:C-4:	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	N(C[6a]C[6a]2)(CC[5a]O)(CH3)	116.3785	0.125	2	117.2705	0.942	6	117.7127	2.154	7	121.2353	9.194	23	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:C-4:	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N(C[6a]C[6a]2)(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]O)(CH3)	117.7165	0.877	4	117.2705	0.942	6	117.7127	2.154	7	121.2353	9.194	23	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:N-3:S-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:C-4:	C(C[5a]C[5a]2)(NC[6a]C)(S)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CNS)	N(C[6a]C[6a]2)(CC[5a]S)(CH3)	C(C[5a]C[5a]2)(NC[6a]C)(S)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CNS){1|H<1>}	N(C[6a]C[6a]2)(CC[5a]S)(CH3)	115.4930	0.000	1	115.4930	0.000	1	115.4930	0.000	1	121.2353	9.194	23	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	N(CC[5a]H)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	N(CC[5a]H)(CCHH)(H)	127.0020	0.926	5	127.0020	0.857	5	127.0020	0.857	5	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	N(CC[5a]H)(CC3)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	N(CC[5a]H)(CC3)(H)	126.2495	0.315	2	126.2495	0.099	2	126.2495	0.099	2	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO)	N(CC[5a]O)(CC3)(H)	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO){1|C<4>,1|H<1>,2|C<3>}	N(CC[5a]O)(CC3)(H)	116.5540	0.000	1	116.5540	0.000	1	117.7471	2.323	8	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO){1|C<4>,1|H<1>,2|C<3>}	N(CC[5a]O)(CCHH)(H)	118.0425	0.657	2	118.8743	1.691	4	117.7471	2.323	8	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO){2|C<3>,2|H<1>}	N(CC[5a]O)(CCHH)(H)	119.7060	1.369	2	118.8743	1.691	4	117.7471	2.323	8	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO){1|H<1>,2|C<3>}	N(CC[5a]O)(CCHH)(H)	116.6420	0.715	3	116.6420	0.511	3	117.7471	2.323	8	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CNO)	N(CC[5a]O)(CH3)(H)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CNO){1|H<1>}	N(CC[5a]O)(CH3)(H)	116.9035	0.052	2	116.9035	0.003	2	116.1887	1.532	11	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CNO)	N(CC[5a]O)(CC3)(H)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CNO){5|C<3>}	N(CC[5a]O)(CC3)(H)	114.2490	0.000	1	114.2490	0.000	1	116.1887	1.532	11	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNO)	N(CC[5a]O)(CC3)(H)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNO){1|N<3>,3|C<3>}	N(CC[5a]O)(CC3)(H)	115.8990	0.000	1	115.8990	0.000	1	116.1887	1.532	11	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO){1|H<1>}	N(CC[5a]O)(CCHH)(H)	115.1620	0.000	1	115.1620	0.000	1	116.1887	1.532	11	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CNO){1|H<1>}	N(CC[5a]O)(CCHH)(H)	117.5770	0.000	1	117.5770	0.000	1	116.1887	1.532	11	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CNO)	N(CC[5a]O)(CCCH)(H)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CNO){3|C<3>}	N(CC[5a]O)(CCCH)(H)	116.5415	2.149	2	116.5415	4.618	2	116.1887	1.532	11	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNO)	N(CC[5a]O)(CC3)(H)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNO){2|C<3>}	N(CC[5a]O)(CC3)(H)	114.9670	0.000	1	114.9670	0.000	1	116.1887	1.532	11	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	N(CC[5a]O)(CC3)(H)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	N(CC[5a]O)(CC3)(H)	116.0940	0.000	1	116.0940	0.000	1	116.1887	1.532	11	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(CNO){1|H<1>}	N(CC[5a]O)(CCHH)(H)	117.2380	0.000	1	117.2380	0.000	1	116.1887	1.532	11	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	N(CC[5a]O)(CCHH)(H)	119.8660	0.000	1	119.8660	0.000	1	116.9710	3.067	45	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CNO){2|Br<1>}	N(CC[5a]O)(CCHH)(H)	118.6692	0.812	5	118.6692	0.659	5	116.9710	3.067	45	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	N(CC[5a]O)(CC3)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO){1|C<3>,1|N<3>}	N(CC[5a]O)(CC3)(H)	113.1990	0.000	1	113.1990	0.000	1	116.9710	3.067	45	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO){1|Br<1>,1|H<1>}	N(CC[5a]O)(CCHH)(H)	119.9540	0.000	1	117.7843	3.682	3	116.9710	3.067	45	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO){2|H<1>}	N(CC[5a]O)(CCHH)(H)	116.6995	0.551	2	117.7843	3.682	3	116.9710	3.067	45	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO){2|C<4>}	N(CC[5a]O)(CCHH)(H)	118.6855	0.419	4	118.6855	0.175	4	116.9710	3.067	45	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]Co)(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]Co)(CNO){1|Cl<1>,1|C<3>}	N(CC[5a]O)(CCHH)(H)	117.1610	0.000	1	117.1610	0.000	1	116.9710	3.067	45	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|Br<1>,1|H<1>}	N(CC[5a]O)(CCHH)(H)	116.2640	0.000	1	115.6864	0.841	9	116.9710	3.067	45	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	N(CC[5a]O)(CCHH)(H)	115.2070	1.255	4	115.6864	0.841	9	116.9710	3.067	45	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|Br<1>}	N(CC[5a]O)(CCHH)(H)	115.8520	0.424	2	115.6864	0.841	9	116.9710	3.067	45	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|H<1>}	N(CC[5a]O)(CCHH)(H)	116.1910	0.078	2	115.6864	0.841	9	116.9710	3.067	45	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N(CC[5a]O)(CH3)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|H<1>}	N(CC[5a]O)(CH3)(H)	115.9177	0.348	3	115.9177	0.121	3	116.9710	3.067	45	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	N(CC[5a]O)(CCCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|Br<1>}	N(CC[5a]O)(CCCH)(H)	116.7820	0.770	3	117.5042	1.705	6	116.9710	3.067	45	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	N(CC[5a]O)(CCCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|H<1>}	N(CC[5a]O)(CCCH)(H)	118.2263	1.450	3	117.5042	1.705	6	116.9710	3.067	45	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){1|Br<1>,1|H<1>}	N(CC[5a]O)(CCHH)(H)	117.7315	0.161	2	117.3037	0.387	6	116.9710	3.067	45	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|Br<1>}	N(CC[5a]O)(CCHH)(H)	116.2650	0.000	1	117.3037	0.387	6	116.9710	3.067	45	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|H<1>}	N(CC[5a]O)(CCHH)(H)	117.3647	0.476	3	117.3037	0.387	6	116.9710	3.067	45	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CNO){1|C<3>}	N(CC[5a]O)(CCHH)(H)	114.2627	1.020	3	114.2627	1.041	3	116.9710	3.067	45	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO)	N(CC[5a]O)(CCCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO){1|N<3>}	N(CC[5a]O)(CCCH)(H)	116.4490	0.000	1	116.4490	0.000	1	116.9710	3.067	45	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CNO){2|C<3>}	N(CC[5a]O)(CCHH)(H)	115.1920	0.000	1	115.1920	0.000	1	116.9710	3.067	45	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CNO)	N(CC[5a]O)(CCHO)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CNO){1|H<1>}	N(CC[5a]O)(CCHO)(H)	119.8230	0.000	1	119.8230	0.000	1	116.9710	3.067	45	117.9051	11.357	71	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:3:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:C-3:	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO)	N(CC[5a]O)(CC3)(CCO)	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO){1|C<4>,1|H<1>,2|C<3>}	N(CC[5a]O)(CC3)(CCO)	115.8860	0.000	1	115.8860	0.000	1	115.8860	0.000	1	115.7363	0.745	3	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:C-3:	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNO)	N(CC[5a]O)(CC3)(CCO)	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNO){1|N<3>,3|C<3>}	N(CC[5a]O)(CC3)(CCO)	116.5150	0.000	1	116.5150	0.000	1	116.5150	0.000	1	115.7363	0.745	3	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:C-3:	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CNO)	N(CC[5a]O)(CCHH)(COO)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CNO){2|C<3>}	N(CC[5a]O)(CCHH)(COO)	114.8080	0.000	1	114.8080	0.000	1	114.8080	0.000	1	115.7363	0.745	3	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:4:	C[5a]-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:C-4:	C(C[5a]C[5a,6a]C[5a])(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]B)(CHN)	N(CC[5a]H)(CH3)2	C(C[5a]C[5a,6a]C[5a])(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]B)(CHN){1|C<4>,1|H<1>,2|C<3>}	N(CC[5a]H)(CH3)2	133.1980	0.000	1	133.1980	0.000	1	133.1980	0.000	1	121.9934	30.743	17	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:4:	C[5a]-3:N-3:H-1:	C[5a,6a]-3:N[5a,6]-3:C-3:	C-3:C-4:C-4:	C(C[5a]C[5a,6a]N[5a,6])(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(CHN)	N(CC[5a]H)(CH3)2	C(C[5a]C[5a,6a]N[5a,6])(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(CHN){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	N(CC[5a]H)(CH3)2	130.2700	0.276	3	130.2700	0.076	3	130.2700	0.076	3	121.9934	30.743	17	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:4:	C[5a]-3:N-3:O-1:	C[5a,5a]-3:C[5a]-3:C-3:	C-3:C-4:C-4:	C(C[5a]C[5a,5a]C[5a])(NCC)(O)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]O[5a]O)(CNO)	N(CC[5a]O)(CCHH)2	C(C[5a]C[5a,5a]C[5a])(NCC)(O)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]O[5a]O)(CNO){1|N<2>,1|S<2>}	N(CC[5a]O)(CCHH)2	123.4250	0.000	1	123.4250	0.000	1	123.4250	0.000	1	121.9934	30.743	17	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:4:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:C-4:	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNO)	N(CC[5a]O)(CCHH)(CH3)	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNO){1|C<4>,1|H<1>,2|C<3>}	N(CC[5a]O)(CCHH)(CH3)	117.1440	0.410	2	116.7740	0.495	3	116.7740	0.495	3	121.9934	30.743	17	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:4:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:C-4:	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNO)	N(CC[5a]O)(CCHH)(CH3)	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNO){2|C<3>,2|C<4>}	N(CC[5a]O)(CCHH)(CH3)	116.0340	0.000	1	116.7740	0.495	3	116.7740	0.495	3	121.9934	30.743	17	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:4:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:C-4:	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO)	N(CC[5a]O)(CCHH)2	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO){1|C<4>,1|H<1>}	N(CC[5a]O)(CCHH)2	117.6080	0.000	1	117.6080	0.000	1	117.6080	0.000	1	121.9934	30.743	17	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:4:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	N(CC[5a]O)(CCHH)(CH3)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO){2|H<1>}	N(CC[5a]O)(CCHH)(CH3)	116.7480	0.000	1	116.7480	0.000	1	120.0480	2.620	7	121.9934	30.743	17	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:4:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	N(CC[5a]O)(CCHH)(CH3)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){1|Br<1>,1|H<1>}	N(CC[5a]O)(CCHH)(CH3)	121.1270	0.000	1	121.1270	0.000	1	120.0480	2.620	7	121.9934	30.743	17	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:4:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO)	N(CC[5a]O)(CH3)2	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO){1|C<3>}	N(CC[5a]O)(CH3)2	121.0510	0.000	1	120.4922	0.669	5	120.0480	2.620	7	121.9934	30.743	17	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:4:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO)	N(CC[5a]O)(CH3)2	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO){1|C<4>}	N(CC[5a]O)(CH3)2	120.3525	0.873	4	120.4922	0.669	5	120.0480	2.620	7	121.9934	30.743	17	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	3:4:4:	C[5a]-3:N-3:S-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:C-4:	C(C[5a]C[5a]2)(NCC)(S)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CNS)	N(CC[5a]S)(CCCH)2	C(C[5a]C[5a]2)(NCC)(S)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CNS){3|C<3>}	N(CC[5a]S)(CCCH)2	118.1880	0.000	1	118.1880	0.000	1	118.1880	0.000	1	121.9934	30.743	17	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[3]-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[3]H)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	N(C[3]C[3]2H)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(NC[3]H)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	N(C[3]C[3]2H)(CC[5a]H)(H)	124.9490	0.000	1	124.9490	0.000	1	124.9490	0.000	1	120.2759	32.710	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6]-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	N(C[6]C[6]2H)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	N(C[6]C[6]2H)(CC[5a]H)(H)	126.1000	1.511	3	126.1000	2.284	3	126.1000	2.284	3	120.2759	32.710	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	N(CC[6a]3)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	N(CC[6a]3)(CC[5a]H)(H)	131.2680	0.000	1	131.2680	0.000	1	131.2680	0.000	1	120.2759	32.710	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[6]-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	N(C[6]C[6]2H)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|Br<1>,1|C<4>}	N(C[6]C[6]2H)(CC[5a]H)(H)	128.0640	1.730	2	127.6923	0.772	6	127.6437	0.604	8	120.2759	32.710	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[6]-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	N(C[6]C[6]2H)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	N(C[6]C[6]2H)(CC[5a]H)(H)	127.5065	0.390	4	127.6923	0.772	6	127.6437	0.604	8	120.2759	32.710	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[6]-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CHN)	N(C[6]C[6]2H)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	N(C[6]C[6]2H)(CC[5a]H)(H)	127.4980	0.557	2	127.4980	0.310	2	127.6437	0.604	8	120.2759	32.710	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNO)	N(CC[6a]HH)(CC[5a]O)(H)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNO){2|C<3>}	N(CC[6a]HH)(CC[5a]O)(H)	115.7810	0.000	1	115.7810	0.000	1	115.2583	0.356	4	120.2759	32.710	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO)	N(CC[5]HH)(CC[5a]O)(H)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<3>}	N(CC[5]HH)(CC[5a]O)(H)	115.5320	0.000	1	114.9720	0.627	2	115.2583	0.356	4	120.2759	32.710	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO)	N(CC[5]HH)(CC[5a]O)(H)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<4>}	N(CC[5]HH)(CC[5a]O)(H)	114.4120	0.000	1	114.9720	0.627	2	115.2583	0.356	4	120.2759	32.710	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CNO)	N(CC[5]HH)(CC[5a]O)(H)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CNO){1|C<4>}	N(CC[5]HH)(CC[5a]O)(H)	115.3080	0.000	1	115.3080	0.000	1	115.2583	0.356	4	120.2759	32.710	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	N(CC[5]HH)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){4|C<3>}	N(CC[5]HH)(CC[5a]O)(H)	117.4480	2.399	3	117.4480	5.754	3	116.8325	1.961	11	120.2759	32.710	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	N(CC[6a]HH)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){4|C<3>}	N(CC[6a]HH)(CC[5a]O)(H)	117.3205	0.542	2	117.3205	0.294	2	116.8325	1.961	11	120.2759	32.710	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	N(CC[6]HH)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|Br<1>}	N(CC[6]HH)(CC[5a]O)(H)	117.1115	0.752	2	117.1115	0.565	2	116.8325	1.961	11	120.2759	32.710	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CNO)	N(CC[6a]HH)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CNO){1|C<3>}	N(CC[6a]HH)(CC[5a]O)(H)	115.3320	0.000	1	115.3320	0.000	1	116.8325	1.961	11	120.2759	32.710	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO)	N(CC[6a]HH)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO){1|C<3>}	N(CC[6a]HH)(CC[5a]O)(H)	115.6535	0.467	2	115.6535	0.218	2	116.8325	1.961	11	120.2759	32.710	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO)	N(CC[6a]CH)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO){1|H<1>}	N(CC[6a]CH)(CC[5a]O)(H)	117.3100	0.000	1	117.3100	0.000	1	116.8325	1.961	11	120.2759	32.710	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[6]-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6]H)(O)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(CNO)	N(C[6]C[6]2H)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NC[6]H)(O)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(CNO){2|C<3>}	N(C[6]C[6]2H)(CC[5a]O)(H)	115.5418	1.055	6	115.5418	1.114	6	115.5418	1.114	6	120.2759	32.710	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:N-3:S-1:	C[5a]-3:C[5a]-3:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]2)(NCH)(S)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CNS)	N(CC[6a]HH)(CC[5a]S)(H)	C(C[5a]C[5a]2)(NCH)(S)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CNS){1|H<1>}	N(CC[6a]HH)(CC[5a]S)(H)	114.5490	0.000	1	114.5490	0.000	1	114.5490	0.000	1	120.2759	32.710	35	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	4:3:3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-4:C-3:C-3:	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]C)(CNO)	N(CC[3]HH)(CC[5a]O)(COO)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]C)(CNO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N(CC[3]HH)(CC[5a]O)(COO)	115.2110	0.000	1	115.2110	0.000	1	115.2110	0.000	1	115.2110	0.000	1	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	4:3:4:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-4:C-3:C-4:	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO)	N(CC[6a]3)(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO){1|C<4>,1|H<1>}	N(CC[6a]3)(CC[5a]O)(CCHH)	117.4360	0.000	1	117.4360	0.000	1	117.4360	0.000	1	117.2275	0.087	2	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:1:	3:3:3:	4:3:4:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	S-4:C-3:C-4:	C(C[5a]C[5a]2)(NCS)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CNO)	N(SC[6a]OO)(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(NCS)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CNO){1|H<1>,1|N<3>,4|C<3>}	N(SC[6a]OO)(CC[5a]O)(CH3)	117.0190	0.000	1	117.0190	0.000	1	117.0190	0.000	1	117.2275	0.087	2	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:1:1:	C[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(NHH)(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(CC[5a]N)(H)2	C(C[5a]C[5a]N[5a])(NHH)(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(CC[5a]N)(H)2	117.7680	0.615	4	117.7680	0.379	4	117.6752	0.936	9	117.6752	0.936	9	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:1:1:	C[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(NHH)(NO)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(CNN)	N(CC[5a]N)(H)2	C(C[5a]C[5a]N[5a])(NHH)(NO)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(CNN)	N(CC[5a]N)(H)2	118.2940	0.000	1	118.2940	0.000	1	117.6752	0.936	9	117.6752	0.936	9	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:1:1:	C[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(NHH)(NO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(CC[5a]N)(H)2	C(C[5a]C[5a]N[5a])(NHH)(NO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(CC[5a]N)(H)2	118.0833	0.518	3	118.0833	0.268	3	117.6752	0.936	9	117.6752	0.936	9	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:1:1:	C[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(NHH)(NS)	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CNN)	N(CC[5a]N)(H)2	C(C[5a]C[5a]N[5a])(NHH)(NS)	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CNN){2|C<4>}	N(CC[5a]N)(H)2	115.4610	0.000	1	115.4610	0.000	1	117.6752	0.936	9	117.6752	0.936	9	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:3:1:	C[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(NS)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNN)	N(C[6a]C[6a]2)(CC[5a]N)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(NS)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNN){1|C<4>}	N(C[6a]C[6a]2)(CC[5a]N)(H)	113.3300	0.000	1	113.3300	0.000	1	113.3300	0.000	1	115.5613	4.132	3	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-2:	C[5a]-3:N[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]N[5a])(NHN)(OMn)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO)	N(CC[5a]O)(NMnC)(H)	C(C[5a]C[5a]N[5a])(NHN)(OMn)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(NMnC)(H)	116.6770	0.892	2	116.6770	0.796	2	116.6770	0.796	2	115.5613	4.132	3	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:3:2:	C[5a]-3:N-3:N-2:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:N-2:	C(C[5a]C[5a]S[5a])(NC[6a]N)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN)	N(C[6a]C[6a]2)(CC[5a]N)(NC)	C(C[5a]C[5a]S[5a])(NC[6a]N)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]N)(NC)	116.8570	0.000	1	116.8570	0.000	1	116.8570	0.000	1	116.8570	0.000	1	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:1:1:	C[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]2)(NHH)(NN)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN)	N(CC[5a]N)(H)2	C(C[5a]C[5a]2)(NHH)(NN)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN){1|C<4>}	N(CC[5a]N)(H)2	118.6290	0.501	2	118.6290	0.251	2	118.3610	0.341	3	118.3610	0.341	3	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:1:1:	C[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]2)(NHH)(NS)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNN)	N(CC[5a]N)(H)2	C(C[5a]C[5a]2)(NHH)(NS)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNN){2|C<3>}	N(CC[5a]N)(H)2	117.8250	0.000	1	117.8250	0.000	1	118.3610	0.341	3	118.3610	0.341	3	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-2:	C[5a]-3:N[5a]-3:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]N[5a])(NHN)(OFe)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N(CC[5a]O)(NFeC)(H)	C(C[5a]C[5a]N[5a])(NHN)(OFe)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	N(CC[5a]O)(NFeC)(H)	117.0720	0.000	1	117.0720	0.000	1	117.0720	0.000	1	117.3080	1.817	5	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:3:1:	C[5a]-3:N-3:S-2:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(SCo)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Co)(CNS)	N(C[6a]C[6a]2)(CC[5a]S)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(SCo)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Co)(CNS){4|C<3>}	N(C[6a]C[6a]2)(CC[5a]S)(H)	117.3670	1.549	4	117.3670	2.399	4	117.3670	2.399	4	117.3080	1.817	5	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-2:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(OCo)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]Co)(CNO)	N(CC[5a]O)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(OCo)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]Co)(CNO){1|Cl<1>,1|C<3>}	N(CC[5a]O)(CCHH)(H)	119.7390	0.000	1	119.7390	0.000	1	119.7390	0.000	1	120.4328	0.645	5	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:4:1:	C[5a]-3:N-3:O-2:	N[5a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(OCu)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CNO)	N(CC[5a]O)(CCCH)(H)	C(C[5a]C[5a]N[5a])(NCH)(OCu)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CNO){1|C<3>,1|H<1>}	N(CC[5a]O)(CCCH)(H)	120.6063	0.812	4	120.6063	0.659	4	120.6063	0.659	4	120.4328	0.645	5	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	4:3:1:	C[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-3:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(NN)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNN)	N(CC[6a]HH)(CC[5a]N)(H)	C(C[5a]C[5a]N[5a])(NCH)(NN)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNN){4|C<3>}	N(CC[6a]HH)(CC[5a]N)(H)	117.5280	0.000	1	117.5280	0.000	1	117.5280	0.000	1	119.9305	2.714	4	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	4:3:1:	C[5a]-3:N-3:S-2:	N[5a]-3:C[5a]-3:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(SNi)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CNS)	N(CC[6a]HH)(CC[5a]S)(H)	C(C[5a]C[5a]N[5a])(NCH)(SNi)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CNS){1|C<3>,1|H<1>}	N(CC[6a]HH)(CC[5a]S)(H)	120.8495	0.602	2	120.8495	0.362	2	120.7313	0.223	3	119.9305	2.714	4	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	4:3:1:	C[5a]-3:N-3:S-2:	N[5a]-3:C[5a]-3:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(SPd)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CNS)	N(CC[6a]HH)(CC[5a]S)(H)	C(C[5a]C[5a]N[5a])(NCH)(SPd)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CNS){1|C<3>,1|H<1>}	N(CC[6a]HH)(CC[5a]S)(H)	120.4950	0.000	1	120.4950	0.000	1	120.7313	0.223	3	119.9305	2.714	4	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	2:2:3:	3:1:1:	C[5a]-3:N-3:N-3:	N[5a]-2:N[5a]-2:C-3:	C-3:O-1:O-1:	C(C[5a]N[5a]2)(NOO)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNN)	N(CC[5a]N)(O)2	C(C[5a]N[5a]2)(NOO)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNN){1|C<3>,1|H<1>}	N(CC[5a]N)(O)2	118.5450	1.888	2	118.5450	3.564	2	118.6846	0.668	8	118.7012	2.058	24	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	2:2:3:	3:1:1:	C[5a]-3:N-3:N-3:	N[5a]-2:N[5a]-2:C-3:	C-3:O-1:O-1:	C(C[5a]N[5a]2)(NOO)2	C[5a](N[5a]C[5a])(N[5a]O[5a])(CNN)	N(CC[5a]N)(O)2	C(C[5a]N[5a]2)(NOO)2	C[5a](N[5a]C[5a])(N[5a]O[5a])(CNN){1|C<4>}	N(CC[5a]N)(O)2	118.9000	0.785	2	118.7312	0.212	6	118.6846	0.668	8	118.7012	2.058	24	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	2:2:3:	3:1:1:	C[5a]-3:N-3:N-3:	N[5a]-2:N[5a]-2:C-3:	C-3:O-1:O-1:	C(C[5a]N[5a]2)(NOO)2	C[5a](N[5a]C[5a])(N[5a]O[5a])(CNN)	N(CC[5a]N)(O)2	C(C[5a]N[5a]2)(NOO)2	C[5a](N[5a]C[5a])(N[5a]O[5a])(CNN){1|H<1>}	N(CC[5a]N)(O)2	118.6467	0.345	4	118.7312	0.212	6	118.6846	0.668	8	118.7012	2.058	24	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	2:2:3:	3:1:1:	C[5a]-3:N-3:N-3:	N[5a]-2:O[5a]-2:C-3:	C-3:O-1:O-1:	C(C[5a]N[5a]O[5a])(NOO)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CNN)	N(CC[5a]N)(O)2	C(C[5a]N[5a]O[5a])(NOO)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CNN){1|C<3>}	N(CC[5a]N)(O)2	120.8555	4.356	2	119.3775	6.631	6	118.7094	2.843	16	118.7012	2.058	24	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	2:2:3:	3:1:1:	C[5a]-3:N-3:N-3:	N[5a]-2:O[5a]-2:C-3:	C-3:O-1:O-1:	C(C[5a]N[5a]O[5a])(NOO)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CNN)	N(CC[5a]N)(O)2	C(C[5a]N[5a]O[5a])(NOO)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CNN){1|C<4>}	N(CC[5a]N)(O)2	118.6385	1.594	4	119.3775	6.631	6	118.7094	2.843	16	118.7012	2.058	24	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	2:2:3:	3:1:1:	C[5a]-3:N-3:N-3:	N[5a]-2:O[5a]-2:C-3:	C-3:O-1:O-1:	C(C[5a]N[5a]O[5a])(NOO)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CNN)	N(CC[5a]N)(O)2	C(C[5a]N[5a]O[5a])(NOO)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CNN){1|C<3>}	N(CC[5a]N)(O)2	118.1597	0.807	6	118.3086	0.579	10	118.7094	2.843	16	118.7012	2.058	24	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	2:2:3:	3:1:1:	C[5a]-3:N-3:N-3:	N[5a]-2:O[5a]-2:C-3:	C-3:O-1:O-1:	C(C[5a]N[5a]O[5a])(NOO)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CNN)	N(CC[5a]N)(O)2	C(C[5a]N[5a]O[5a])(NOO)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CNN){1|N<3>}	N(CC[5a]N)(O)2	118.5320	0.735	4	118.3086	0.579	10	118.7094	2.843	16	118.7012	2.058	24	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C-3:N-3:	N[5a]-3:N[5a]-2:C-3:	C-3:O-1:O-1:	C(C[5a]N[5a]2)(CNN)(NOO)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCN)	N(CC[5a]C)(O)2	C(C[5a]N[5a]2)(CNN)(NOO)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCN){1|H<1>}	N(CC[5a]C)(O)2	118.3280	0.000	1	118.3280	0.000	1	117.9827	1.208	4	119.1373	1.730	43	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C-3:N-3:	N[5a]-3:N[5a]-2:C-3:	C-3:O-1:O-1:	C(C[5a]N[5a]2)(CNN)(NOO)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCN)	N(CC[5a]C)(O)2	C(C[5a]N[5a]2)(CNN)(NOO)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCN)	N(CC[5a]C)(O)2	117.8677	1.316	3	117.8677	1.732	3	117.9827	1.208	4	119.1373	1.730	43	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(NHH)(NOU)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN)	N(CC[5a]N)(H)2	C(C[5a]C[5a]N[5a])(NHH)(NOU)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN){2|H<1>}	N(CC[5a]N)(H)2	118.6340	0.000	1	118.6340	0.000	1	118.6340	0.000	1	119.1373	1.730	43	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C-3:O-1:O-1:	C(C[5a]C[5a]N[5a])(NOO)2	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CNN)	N(CC[5a]N)(O)2	C(C[5a]C[5a]N[5a])(NOO)2	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CNN){1|C<4>,2|N<2>}	N(CC[5a]N)(O)2	119.2007	1.113	6	119.2007	1.238	6	119.0106	1.796	26	119.1373	1.730	43	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C-3:O-1:O-1:	C(C[5a]C[5a]N[5a])(NOO)2	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(CC[5a]N)(O)2	C(C[5a]C[5a]N[5a])(NOO)2	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(CC[5a]N)(O)2	118.8967	1.583	10	118.8967	2.506	10	119.0106	1.796	26	119.1373	1.730	43	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C-3:O-1:O-1:	C(C[5a]C[5a]N[5a])(NOO)2	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CNN)	N(CC[5a]N)(O)2	C(C[5a]C[5a]N[5a])(NOO)2	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CNN)	N(CC[5a]N)(O)2	119.0104	1.326	10	119.0104	1.758	10	119.0106	1.796	26	119.1373	1.730	43	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N-3:N-3:	N[5a]-3:N[5a]-2:C-3:	C-3:O-1:O-1:	C(C[5a]N[5a]2)(NOO)2	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CNN)	N(CC[5a]N)(O)2	C(C[5a]N[5a]2)(NOO)2	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CNN){1|H<1>,1|O<1>}	N(CC[5a]N)(O)2	120.1955	0.712	6	120.1955	0.506	6	119.8388	1.111	12	119.1373	1.730	43	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N-3:N-3:	N[5a]-3:N[5a]-2:C-3:	C-3:O-1:O-1:	C(C[5a]N[5a]2)(NOO)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CNN)	N(CC[5a]N)(O)2	C(C[5a]N[5a]2)(NOO)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CNN){1|C<3>}	N(CC[5a]N)(O)2	118.4625	2.106	2	119.2720	2.434	4	119.8388	1.111	12	119.1373	1.730	43	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N-3:N-3:	N[5a]-3:N[5a]-2:C-3:	C-3:O-1:O-1:	C(C[5a]N[5a]2)(NOO)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CNN)	N(CC[5a]N)(O)2	C(C[5a]N[5a]2)(NOO)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CNN){1|C<4>}	N(CC[5a]N)(O)2	120.0815	0.494	2	119.2720	2.434	4	119.8388	1.111	12	119.1373	1.730	43	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N-3:N-3:	N[5a]-3:N[5a]-2:C-3:	C-3:O-1:O-1:	C(C[5a]N[5a]2)(NOO)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CNN)	N(CC[5a]N)(O)2	C(C[5a]N[5a]2)(NOO)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CNN)	N(CC[5a]N)(O)2	119.9025	0.575	2	119.9025	0.330	2	119.8388	1.111	12	119.1373	1.730	43	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5]-3:N-3:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(NC[6a]H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]N)	N(C[6a]C[6a,6a]C[6a])(CC[5a]C[5])(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(NC[6a]H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]N){2|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[5a]C[5])(H)	120.5740	0.000	1	120.5740	0.000	1	119.6100	1.859	2	118.7295	1.849	4	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5]-3:N-3:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(NC[6a]H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]N)	N(C[6a]C[6a]2)(CC[5a]C[5])(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(NC[6a]H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]N){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]C[5])(H)	118.6460	0.000	1	118.6460	0.000	1	119.6100	1.859	2	118.7295	1.849	4	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[6]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(NC[6a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[6]N)	N(C[6a]C[6a]2)(CC[5a]C[6])(H)	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(NC[6a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[6]N){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]C[6])(H)	118.3910	0.000	1	118.3910	0.000	1	118.3910	0.000	1	118.7295	1.849	4	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[6a]-3:N-3:	C[5a,6a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(NCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[6a]N)	N(CC[5a]C[6a])(CCO)(H)	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(NCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[6a]N){1|H<1>,3|C<3>}	N(CC[5a]C[6a])(CCO)(H)	117.3070	0.000	1	117.3070	0.000	1	117.3070	0.000	1	118.7295	1.849	4	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:2:3:	3:3:3:	C[5a]-3:N-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:C-3:	C(C[5a]C[5a]O[5a])(NC[6a]C)(CHH)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCN)	N(C[6a]C[6a]2)(CC[5a]C)(COO)	C(C[5a]C[5a]O[5a])(NC[6a]C)(CHH)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCN){1|C<3>,1|O<1>}	N(C[6a]C[6a]2)(CC[5a]C)(COO)	114.2600	0.000	1	114.2600	0.000	1	114.2600	0.000	1	114.2600	0.000	1	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:2:3:	3:4:1:	C[5a]-3:C[5]-3:N-3:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(NCH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]N)	N(CC[5a]C[5])(CCHH)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(NCH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]N){2|H<1>}	N(CC[5a]C[5])(CCHH)(H)	118.7015	0.709	4	118.7015	0.502	4	118.7015	0.502	4	118.6988	0.377	5	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:2:3:	3:4:1:	C[5a]-3:C[5]-3:N-3:	C[5a]-3:O[5a]-2:C-3:	C-3:S-4:H-1:	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5])(NHS)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]N)	N(CC[5a]C[5])(SC[6a]OO)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5])(NHS)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]N){2|H<1>}	N(CC[5a]C[5])(SC[6a]OO)(H)	118.6880	0.000	1	118.6880	0.000	1	118.6880	0.000	1	118.6988	0.377	5	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:2:3:	3:4:4:	C[5a]-3:C[6]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C-3:S-4:C-4:	C(C[5a]C[5a]S[5a])(C[6]N[6]O[6])(NCS)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]N)	N(CC[5a]C[6])(SC[6a]OO)(CH3)	C(C[5a]C[5a]S[5a])(C[6]N[6]O[6])(NCS)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]N){2|H<1>}	N(CC[5a]C[6])(SC[6a]OO)(CH3)	114.8540	0.000	1	114.8540	0.000	1	114.8540	0.000	1	114.8540	0.000	1	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5]-3:N-3:	C[5a]-3:N[5a]-3:C-3:	C-3:O-1:O-1:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(NOO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]N)	N(CC[5a]C[5])(O)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(NOO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]N){1|C<3>,1|C<4>}	N(CC[5a]C[5])(O)2	113.8472	0.771	6	113.8472	0.594	6	113.8472	0.594	6	115.3921	2.220	75	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])2(NHH)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]N)	N(CC[5a]2)(H)2	C(C[5a]C[5a]N[5a])2(NHH)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]N){1|C<3>,1|H<1>}	N(CC[5a]2)(H)2	118.9475	0.416	2	118.9475	0.173	2	118.9475	0.173	2	115.3921	2.220	75	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:C-3:	C-3:O-1:O-1:	C(C[5a]C[5a]N[5a])2(NOO)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]N)	N(CC[5a]2)(O)2	C(C[5a]C[5a]N[5a])2(NOO)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]N){1|C<3>,1|C<4>}	N(CC[5a]2)(O)2	115.6672	0.832	32	115.6672	0.693	32	115.2046	0.810	64	115.3921	2.220	75	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:C-3:	C-3:O-1:O-1:	C(C[5a]C[5a]N[5a])2(NOO)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]C)(CC[5a]N)	N(CC[5a]2)(O)2	C(C[5a]C[5a]N[5a])2(NOO)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]C)(CC[5a]N){1|C<3>,1|C<4>}	N(CC[5a]2)(O)2	114.2185	0.484	8	114.2185	0.234	8	115.2046	0.810	64	115.3921	2.220	75	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:C-3:	C-3:O-1:O-1:	C(C[5a]C[5a]N[5a])2(NOO)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]N)	N(CC[5a]2)(O)2	C(C[5a]C[5a]N[5a])2(NOO)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]N){1|C<3>,1|C<4>}	N(CC[5a]2)(O)2	114.7256	0.425	8	114.7256	0.181	8	115.2046	0.810	64	115.3921	2.220	75	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:C-3:	C-3:O-1:O-1:	C(C[5a]C[5a]N[5a])2(NOO)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]N)	N(CC[5a]2)(O)2	C(C[5a]C[5a]N[5a])2(NOO)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]N){1|C<3>,1|C<4>}	N(CC[5a]2)(O)2	115.0122	0.800	16	115.0122	0.640	16	115.2046	0.810	64	115.3921	2.220	75	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C-3:O-1:O-1:	C(C[5a]C[5a]2)(NOO)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN)	N(CC[5a]N)(O)2	C(C[5a]C[5a]2)(NOO)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN){1|H<1>}	N(CC[5a]N)(O)2	119.6540	0.470	2	119.6540	0.220	2	119.6540	0.220	2	115.3921	2.220	75	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N-3:N-3:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(NHH)(NOU)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN)	N(CC[5a]N)(H)2	C(C[5a]C[5a]N[5a])(NHH)(NOU)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN){1|H<1>}	N(CC[5a]N)(H)2	121.0260	0.000	1	121.0260	0.000	1	121.0260	0.000	1	115.3921	2.220	75	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C-3:N-3:	N[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]C)(NC[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCN)	N(C[6a]C[6a]2)(CC[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]C)(NC[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCN){2|C<3>,2|N<2>}	N(C[6a]C[6a]2)(CC[5a]C)(H)	114.4760	0.000	1	114.4760	0.000	1	114.4760	0.000	1	118.6850	11.781	6	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])2(NCH)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]N)	N(CC[5a]2)2(H)	C(C[5a]C[5a]N[5a])2(NCH)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]N){1|C<3>,1|H<1>}	N(CC[5a]2)2(H)	118.6570	2.740	4	118.6570	7.505	4	118.6570	7.505	4	118.6850	11.781	6	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[6]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N)	N(C[6a]C[6a]2)(CC[5a]N[6])(H)	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N){1|C<4>}	N(C[6a]C[6a]2)(CC[5a]N[6])(H)	123.0060	0.000	1	123.0060	0.000	1	123.0060	0.000	1	118.6850	11.781	6	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:C-3:	C(C[5a]C[5a]2)(NC[6a]C)(CHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCN)	N(C[6a]C[6a]2)(CC[5a]C)(CCN)	C(C[5a]C[5a]2)(NC[6a]C)(CHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCN){1|C<3>}	N(C[6a]C[6a]2)(CC[5a]C)(CCN)	113.0890	0.000	1	113.0890	0.000	1	113.0890	0.000	1	114.4845	3.895	2	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[6]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:C-3:	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N)	N(C[6a]C[6a]2)(CC[5a]N[6])(COO)	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N){1|C<4>}	N(C[6a]C[6a]2)(CC[5a]N[6])(COO)	115.8800	0.000	1	115.8800	0.000	1	115.8800	0.000	1	114.4845	3.895	2	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5]-3:N-3:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(NCH)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5]N)	N(CC[5a]C[5])(CCHH)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(NCH)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5]N){1|C<3>,1|N<2>}	N(CC[5a]C[5])(CCHH)(H)	121.0430	0.000	1	121.0430	0.000	1	121.0430	0.000	1	118.3683	5.376	3	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[6]-3:N-3:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(NCH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6]N)	N(CC[5a]C[6])(CCHH)(H)	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(NCH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6]N){2|H<1>}	N(CC[5a]C[6])(CCHH)(H)	117.0310	0.147	2	117.0310	0.022	2	117.0310	0.022	2	118.3683	5.376	3	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:4:3:	3:2:3:	3:3:1:	C[5a]-3:C-4:N-3:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]S[5a])(CH3)(NHN)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCN)	N(CC[5a]C)(NCH)(H)	C(C[5a]C[5a]S[5a])(CH3)(NHN)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCN){1|C<4>,1|S<1>}	N(CC[5a]C)(NCH)(H)	120.6880	0.000	1	120.6880	0.000	1	120.6880	0.000	1	120.6880	0.000	1	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP2	C	C[5a]	N	3:4:3:	3:3:3:	3:1:1:	C[5a]-3:C-4:N-3:	C[5a,5a]-3:C[5a,6a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a,5a]C[5a,6a])(CH3)(NHH)	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCN)	N(CC[5a]C)(H)2	C(C[5a]C[5a,5a]C[5a,6a])(CH3)(NHH)	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCN){1|H<1>,2|N<2>,3|C<3>}	N(CC[5a]C)(H)2	121.7690	0.041	2	121.7690	0.002	2	121.7690	0.002	2	121.7690	0.002	2	116.9807	11.380	872	116.9807	11.380	872
930	727	956	0:SP2_SP2_SP3	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(CNS)(H)	114.7640	0.000	1	114.7640	0.000	1	114.7640	0.000	1	114.7520	0.000	2	116.3642	5.421	14	116.3642	5.421	14
930	727	956	0:SP2_SP2_SP3	C	C[5a]	N	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	N(CC[5a]O)(NCH)(H)	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){1|C<3>,1|H<1>}	N(CC[5a]O)(NCH)(H)	114.7400	0.000	1	114.7400	0.000	1	114.7400	0.000	1	114.7520	0.000	2	116.3642	5.421	14	116.3642	5.421	14
930	727	956	0:SP2_SP2_SP3	C	C[5a]	N	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	N(CC[5a]O)(CC3)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|B<4>,1|C<4>}	N(CC[5a]O)(CC3)(H)	114.5400	0.000	1	114.5400	0.000	1	114.5400	0.000	1	114.5400	0.000	1	116.3642	5.421	14	116.3642	5.421	14
930	727	956	0:SP2_SP2_SP3	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CNO)	N(CC[5a]O)(NCH)(H)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CNO){3|C<3>}	N(CC[5a]O)(NCH)(H)	114.2800	0.000	1	114.2800	0.000	1	114.2800	0.000	1	114.5872	1.103	4	116.3642	5.421	14	116.3642	5.421	14
930	727	956	0:SP2_SP2_SP3	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	N[5]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(NN[5]H)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO)	N(N[5]C[5,6]C[5])(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(NN[5]H)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO){4|C<3>}	N(N[5]C[5,6]C[5])(CC[5a]O)(H)	116.0680	0.000	1	116.0680	0.000	1	116.0680	0.000	1	114.5872	1.103	4	116.3642	5.421	14	116.3642	5.421	14
930	727	956	0:SP2_SP2_SP3	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	N[5a,5a]-3:C[5a]-3:C-3:	N[5]-3:C-3:H-1:	C(C[5a]N[5a,5a]C[5a])(NN[5]H)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(CNO)	N(N[5]C[5,5]C[5])(CC[5a]O)(H)	C(C[5a]N[5a,5a]C[5a])(NN[5]H)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(CNO){1|C<3>,1|H<1>,1|S<2>}	N(N[5]C[5,5]C[5])(CC[5a]O)(H)	113.5930	0.000	1	113.5930	0.000	1	114.0005	0.332	2	114.5872	1.103	4	116.3642	5.421	14	116.3642	5.421	14
930	727	956	0:SP2_SP2_SP3	C	C[5a]	N	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:N-3:O-1:	N[5a,5a]-3:C[5a]-3:C-3:	N[5]-3:C-3:H-1:	C(C[5a]N[5a,5a]C[5a])(NN[5]H)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(CNO)	N(N[5]C[5]2)(CC[5a]O)(H)	C(C[5a]N[5a,5a]C[5a])(NN[5]H)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(CNO){1|C<3>,1|H<1>,1|S<2>}	N(N[5]C[5]2)(CC[5a]O)(H)	114.4080	0.000	1	114.4080	0.000	1	114.0005	0.332	2	114.5872	1.103	4	116.3642	5.421	14	116.3642	5.421	14
930	727	956	0:SP2_SP2_SP3	C	C[5a]	N	3:3:2:	3:2:3:	3:1:1:	C[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(NHH)(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(CC[5a]N)(H)2	C(C[5a]C[5a]N[5a])(NHH)(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(CC[5a]N)(H)2	118.3230	0.000	1	118.3230	0.000	1	117.6795	0.828	2	117.6795	0.828	2	116.3642	5.421	14	116.3642	5.421	14
930	727	956	0:SP2_SP2_SP3	C	C[5a]	N	3:3:2:	3:2:3:	3:1:1:	C[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(NHH)(NO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN)	N(CC[5a]N)(H)2	C(C[5a]C[5a]N[5a])(NHH)(NO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN){2|H<1>}	N(CC[5a]N)(H)2	117.0360	0.000	1	117.0360	0.000	1	117.6795	0.828	2	117.6795	0.828	2	116.3642	5.421	14	116.3642	5.421	14
930	727	956	0:SP2_SP2_SP3	C	C[5a]	N	3:3:2:	3:3:3:	3:1:1:	C[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(NHH)(NO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN)	N(CC[5a]N)(H)2	C(C[5a]C[5a]N[5a])(NHH)(NO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN){1|H<1>}	N(CC[5a]N)(H)2	119.1640	0.000	1	119.1640	0.000	1	119.1640	0.000	1	119.1640	0.000	1	116.3642	5.421	14	116.3642	5.421	14
930	727	956	0:SP2_SP2_SP3	C	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N-3:N-3:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(NHH)(NOU)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN)	N(CC[5a]N)(H)2	C(C[5a]C[5a]N[5a])(NHH)(NOU)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN){1|H<1>}	N(CC[5a]N)(H)2	120.2650	0.000	1	120.2650	0.000	1	120.2650	0.000	1	120.2650	0.000	1	116.3642	5.421	14	116.3642	5.421	14
930	727	956	0:SP2_SP2_SP3	C	C[5a]	N	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[6]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:C-3:	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N)	N(C[6a]C[6a]2)(CC[5a]N[6])(COO)	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N){1|C<4>}	N(C[6a]C[6a]2)(CC[5a]N[6])(COO)	115.6735	0.107	2	115.6735	0.011	2	115.6735	0.011	2	115.6735	0.011	2	116.3642	5.421	14	116.3642	5.421	14
930	727	956	0:SP2_SP2_SP3	C	C[5a]	N	3:3:3:	3:3:3:	4:3:1:	C[5a]-3:C-3:N-3:	C[5a]-3:N[5a]-3:C-3:	S-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCO)(NHS)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CCN)	N(SC[6a]OO)(CC[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCO)(NHS)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CCN){1|N<3>,3|C<3>}	N(SC[6a]OO)(CC[5a]C)(H)	120.5710	0.000	1	120.5710	0.000	1	120.5710	0.000	1	120.5710	0.000	1	116.3642	5.421	14	116.3642	5.421	14
930	727	977	0:SP2_SP-NON_SP2	C	C[5a]	S	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:S-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(S)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHS)	S(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(S)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHS){2|C<4>}	S(CC[5a]H)	127.5640	0.000	1	127.5640	0.000	1	127.5640	0.000	1	127.5640	0.000	1	121.3738	9.263	12	121.3738	9.263	12
930	727	977	0:SP2_SP-NON_SP2	C	C[5a]	S	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:S-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(S)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COS)	S(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(S)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COS){1|C<4>,1|H<1>}	S(CC[5a]O)	124.4700	0.000	1	124.4700	0.000	1	124.4700	0.000	1	123.1875	3.290	2	121.3738	9.263	12	121.3738	9.263	12
930	727	977	0:SP2_SP-NON_SP2	C	C[5a]	S	3:2:1:	3:3:3:	3:	C[5a]-3:S-2:S-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(SC)(S)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(CSS)	S(CC[5a]S)	C(C[5a]C[5a]2)(SC)(S)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(CSS){1|S<2>,2|C<3>}	S(CC[5a]S)	121.9050	0.000	1	121.9050	0.000	1	121.9050	0.000	1	123.1875	3.290	2	121.3738	9.263	12	121.3738	9.263	12
930	727	977	0:SP2_SP-NON_SP2	C	C[5a]	S	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:S-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(S)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]S)	S(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(S)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]S){2|C<3>}	S(CC[5a]C[6a])	121.3455	0.760	2	121.3455	0.578	2	121.3455	0.578	2	120.0068	2.593	4	121.3738	9.263	12	121.3738	9.263	12
930	727	977	0:SP2_SP-NON_SP2	C	C[5a]	S	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:S-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NC[6a]H)(S)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNS)	S(CC[5a]N)	C(C[5a]C[5a]O[5a])(NC[6a]H)(S)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNS){1|H<1>,1|N<3>}	S(CC[5a]N)	118.6680	0.181	2	118.6680	0.033	2	118.6680	0.033	2	120.0068	2.593	4	121.3738	9.263	12	121.3738	9.263	12
930	727	977	0:SP2_SP-NON_SP2	C	C[5a]	S	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:S-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NCC)(S)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CNS)	S(CC[5a]N)	C(C[5a]C[5a]2)(NCC)(S)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CNS){3|C<3>}	S(CC[5a]N)	115.4530	0.000	1	115.4530	0.000	1	119.9210	16.046	3	120.5040	8.666	5	121.3738	9.263	12	121.3738	9.263	12
930	727	977	0:SP2_SP-NON_SP2	C	C[5a]	S	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:S-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NCH)(S)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CNS)	S(CC[5a]N)	C(C[5a]C[5a]2)(NCH)(S)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CNS){1|H<1>}	S(CC[5a]N)	123.1910	0.000	1	123.1910	0.000	1	119.9210	16.046	3	120.5040	8.666	5	121.3738	9.263	12	121.3738	9.263	12
930	727	977	0:SP2_SP-NON_SP2	C	C[5a]	S	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:S-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NC[6a]C)(S)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CNS)	S(CC[5a]N)	C(C[5a]C[5a]2)(NC[6a]C)(S)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CNS){1|H<1>}	S(CC[5a]N)	121.1190	0.000	1	121.1190	0.000	1	119.9210	16.046	3	120.5040	8.666	5	121.3738	9.263	12	121.3738	9.263	12
930	727	977	0:SP2_SP-NON_SP2	C	C[5a]	S	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:S-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]H)(S)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CNS)	S(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]H)(S)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CNS){2|C<3>}	S(CC[5a]N)	121.2700	0.000	1	121.2700	0.000	1	121.3785	0.024	2	120.5040	8.666	5	121.3738	9.263	12	121.3738	9.263	12
930	727	977	0:SP2_SP-NON_SP2	C	C[5a]	S	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:S-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHH)(S)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNS)	S(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHH)(S)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNS){2|H<1>}	S(CC[5a]N)	121.4870	0.000	1	121.4870	0.000	1	121.3785	0.024	2	120.5040	8.666	5	121.3738	9.263	12	121.3738	9.263	12
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:2:2:	2:2:3:	3:1:	C[5a]-3:C-2:C-2:	N[5a]-2:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]N[5a]S[5a])(CN)2	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(CCC)	C(CC[5a]C)(N)	C(C[5a]N[5a]S[5a])(CN)2	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(CCC){1|C<3>,1|N<3>}	C(CC[5a]C)(N)	120.8319	1.089	16	120.8319	1.187	16	120.8319	1.187	16	120.5382	1.773	19	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:2:2:	2:2:3:	3:1:	C[5a]-3:C-2:N-2:	N[5a]-2:O[5a]-2:C-3:	C-3:N-1:	C(C[5a]N[5a]O[5a])(CN)(NN)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCN)	C(CC[5a]N)(N)	C(C[5a]N[5a]O[5a])(CN)(NN)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCN){2|C<3>}	C(CC[5a]N)(N)	118.6800	0.000	1	118.6800	0.000	1	118.6800	0.000	1	120.5382	1.773	19	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:2:2:	2:2:3:	3:1:	C[5a]-3:C-2:N-2:	N[5a]-2:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]N[5a]S[5a])(CN)(NO)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCN)	C(CC[5a]N)(N)	C(C[5a]N[5a]S[5a])(CN)(NO)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCN){2|C<3>}	C(CC[5a]N)(N)	120.7360	0.000	1	120.7360	0.000	1	119.1180	5.236	2	120.5382	1.773	19	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:2:2:	2:2:3:	3:1:	C[5a]-3:C-2:N-2:	N[5a]-2:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]N[5a]S[5a])(CN)(NO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCN)	C(CC[5a]N)(N)	C(C[5a]N[5a]S[5a])(CN)(NO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCN){1|C<4>,1|H<1>}	C(CC[5a]N)(N)	117.5000	0.000	1	117.5000	0.000	1	119.1180	5.236	2	120.5382	1.773	19	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:2:2:	3:2:3:	3:1:	C[5a]-3:C-2:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCC){1|C<3>,1|S<2>}	C(CC[5a]C)(N)	122.0645	3.857	2	122.0645	14.879	2	121.2629	2.454	41	121.1720	3.544	44	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:2:2:	3:2:3:	3:1:	C[5a]-3:C-2:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC){1|C<3>,1|N<3>}	C(CC[5a]C)(N)	121.1840	0.570	3	120.8267	0.511	7	121.2629	2.454	41	121.1720	3.544	44	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:2:2:	3:2:3:	3:1:	C[5a]-3:C-2:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC){1|C<3>,1|S<2>}	C(CC[5a]C)(N)	120.5588	0.764	4	120.8267	0.511	7	121.2629	2.454	41	121.1720	3.544	44	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:2:2:	3:2:3:	3:1:	C[5a]-3:C-2:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC){2|C<3>}	C(CC[5a]C)(N)	120.9010	1.424	2	120.9010	2.028	2	121.2629	2.454	41	121.1720	3.544	44	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:2:2:	3:2:3:	3:1:	C[5a]-3:C-2:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C(CC[5a]C)(N)	122.5481	2.117	8	122.5481	4.480	8	121.2629	2.454	41	121.1720	3.544	44	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:2:2:	3:2:3:	3:1:	C[5a]-3:C-2:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|C<4>}	C(CC[5a]C)(N)	120.6160	1.385	4	120.8943	1.321	22	121.2629	2.454	41	121.1720	3.544	44	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:2:2:	3:2:3:	3:1:	C[5a]-3:C-2:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C(CC[5a]C)(N)	120.9562	1.127	18	120.8943	1.321	22	121.2629	2.454	41	121.1720	3.544	44	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:2:2:	3:2:3:	3:1:	C[5a]-3:C-2:C-2:	N[5a]-3:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]N[5a]S[5a])(CN)2	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCC)	C(CC[5a]C)(N)	C(C[5a]N[5a]S[5a])(CN)2	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCC){1|O<1>,3|C<3>}	C(CC[5a]C)(N)	121.6560	5.603	2	121.6560	31.395	2	121.6560	31.395	2	121.1720	3.544	44	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:2:2:	3:2:3:	3:1:	C[5a]-3:C-2:N-2:	N[5a]-3:N[5a]-2:C-3:	C-3:N-1:	C(C[5a]N[5a]2)(CN)(NO)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCN)	C(CC[5a]N)(N)	C(C[5a]N[5a]2)(CN)(NO)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCN){2|C<3>}	C(CC[5a]N)(N)	116.4790	0.000	1	116.4790	0.000	1	116.4790	0.000	1	121.1720	3.544	44	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:2:2:	3:3:3:	3:1:	C[5a]-3:C-2:C-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-1:	C(C[5a]C[5a,6a]C[5a])(CN)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a,6a]C[5a])(CN)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCC){1|C<2>,1|C<4>,2|C<3>}	C(CC[5a]C)(N)	123.9065	0.596	2	123.9065	0.355	2	123.3145	1.205	4	123.4534	7.613	16	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:2:2:	3:3:3:	3:1:	C[5a]-3:C-2:C-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-1:	C(C[5a]C[5a,6a]C[5a])(CN)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a,6a]C[5a])(CN)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]C)(N)	122.7225	1.363	2	122.7225	1.857	2	123.3145	1.205	4	123.4534	7.613	16	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:2:2:	3:3:3:	3:1:	C[5a]-3:C-2:C-2:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:N-1:	C(C[5a]C[5a,6a]N[5a])(CN)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a,6a]N[5a])(CN)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(CCC){1|H<1>,3|C<3>}	C(CC[5a]C)(N)	124.0135	3.506	8	124.0135	12.293	8	124.0135	12.293	8	123.4534	7.613	16	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:2:2:	3:3:3:	3:1:	C[5a]-3:C-2:C-2:	C[5a]-3:N[5a]-3:C-3:	C-3:N-1:	C(C[5a]C[5a]N[5a])(CN)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]N[5a])(CN)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(CCC){1|C<3>}	C(CC[5a]C)(N)	123.1685	3.563	2	123.1685	12.696	2	122.4720	6.027	4	123.4534	7.613	16	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:2:2:	3:3:3:	3:1:	C[5a]-3:C-2:C-2:	C[5a]-3:N[5a]-3:C-3:	C-3:N-1:	C(C[5a]C[5a]N[5a])(CN)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]N[5a])(CN)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CCC){1|C<3>}	C(CC[5a]C)(N)	121.7755	1.856	2	121.7755	3.445	2	122.4720	6.027	4	123.4534	7.613	16	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:2:2:	3:3:3:	3:2:	C[5a]-3:C-2:C-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-2:	C(C[5a]C[5a,6a]C[5a])(CC)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC)	C(CC[5a]C)(CC)	C(C[5a]C[5a,6a]C[5a])(CC)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC){1|C<4>,1|H<1>,4|C<3>}	C(CC[5a]C)(CC)	121.5035	3.078	2	121.5035	9.474	2	121.5035	9.474	2	122.3750	7.016	3	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:2:2:	3:3:3:	3:2:	C[5a]-3:O-2:C-2:	N[5a]-3:C[5a]-3:C-3:	C-3:C-2:	C(C[5a]C[5a]N[5a])(ONi)(CC)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CCO)	C(CC[5a]O)(CSi)	C(C[5a]C[5a]N[5a])(ONi)(CC)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CCO){1|C<3>,1|C<4>}	C(CC[5a]O)(CSi)	124.1180	0.000	1	124.1180	0.000	1	124.1180	0.000	1	122.3750	7.016	3	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	2:2:3:	3:1:	C[5a]-3:C-3:C-2:	N[5a]-2:O[5a]-2:C-3:	C-3:N-1:	C(C[5a]N[5a]O[5a])(CC[5a]H)(CN)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCC)	C(CC[5a]C)(N)	C(C[5a]N[5a]O[5a])(CC[5a]H)(CN)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCC){2|C<3>}	C(CC[5a]C)(N)	114.6990	0.000	1	114.6990	0.000	1	113.4960	1.178	3	114.4947	1.177	14	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	2:2:3:	3:1:	C[5a]-3:C-3:C-2:	N[5a]-2:O[5a]-2:C-3:	C-3:N-1:	C(C[5a]N[5a]O[5a])(CC[6a]H)(CN)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCC)	C(CC[5a]C)(N)	C(C[5a]N[5a]O[5a])(CC[6a]H)(CN)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCC){2|C<3>}	C(CC[5a]C)(N)	112.8945	0.429	2	112.8945	0.184	2	113.4960	1.178	3	114.4947	1.177	14	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	2:2:3:	3:1:	C[5a]-3:C-3:C-2:	N[5a]-2:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]N[5a]S[5a])(CC[6a]H)(CN)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCC)	C(CC[5a]C)(N)	C(C[5a]N[5a]S[5a])(CC[6a]H)(CN)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCC){2|C<3>}	C(CC[5a]C)(N)	114.9710	0.826	6	114.9710	0.683	6	115.1485	0.658	8	114.4947	1.177	14	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	2:2:3:	3:1:	C[5a]-3:C-3:C-2:	N[5a]-2:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]N[5a]S[5a])(CC[6a]H)(CN)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCC)	C(CC[5a]C)(N)	C(C[5a]N[5a]S[5a])(CC[6a]H)(CN)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C(CC[5a]C)(N)	115.2150	0.000	1	115.2150	0.000	1	115.1485	0.658	8	114.4947	1.177	14	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	2:2:3:	3:1:	C[5a]-3:C-3:C-2:	N[5a]-2:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]N[5a]S[5a])(CHN)(CN)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCC)	C(CC[5a]C)(N)	C(C[5a]N[5a]S[5a])(CHN)(CN)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCC){2|C<3>}	C(CC[5a]C)(N)	116.1470	0.000	1	116.1470	0.000	1	115.1485	0.658	8	114.4947	1.177	14	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	2:2:3:	3:1:	C[5a]-3:C[5]-3:C-2:	N[5a]-2:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]N[5a]S[5a])(C[5]C[5]N[5])(CN)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5]C)	C(CC[5a]C[5])(N)	C(C[5a]N[5a]S[5a])(C[5]C[5]N[5])(CN)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5]C){2|C<3>}	C(CC[5a]C[5])(N)	113.7500	0.366	3	113.7500	0.134	3	113.7500	0.134	3	114.4947	1.177	14	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:1:	C[5]-3:C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-1:	C(C[5]C[5,6a]N[5])(C[5a]C[5a]S[5a])(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]C)	C(CC[5a]C[5])(N)	C(C[5]C[5,6a]N[5])(C[5a]C[5a]S[5a])(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]C){1|C<3>,1|H<1>}	C(CC[5a]C[5])(N)	115.0820	0.000	1	114.8280	0.129	2	114.8280	0.129	2	115.1898	3.988	33	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:1:	C[5]-3:C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-1:	C(C[5]C[5,6a]N[5])(C[5a]C[5a]S[5a])(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]C)	C(CC[5a]C[5])(N)	C(C[5]C[5,6a]N[5])(C[5a]C[5a]S[5a])(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]C){2|H<1>}	C(CC[5a]C[5])(N)	114.5740	0.000	1	114.8280	0.129	2	114.8280	0.129	2	115.1898	3.988	33	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:1:	C[5]-3:C[5a]-3:C-2:	N[5a]-3:N[5a]-2:C-3:	C-3:N-1:	C(C[5]C[5]N[5])(C[5a]N[5a]2)(CN)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5]C)	C(CC[5a]C[5])(N)	C(C[5]C[5]N[5])(C[5a]N[5a]2)(CN)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5]C){2|C<3>}	C(CC[5a]C[5])(N)	112.6900	0.000	1	112.6900	0.000	1	115.4795	15.563	2	115.1898	3.988	33	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:1:	C[5]-3:C[5a]-3:C-2:	N[5a]-3:N[5a]-2:C-3:	C-3:N-1:	C(C[5]N[5]S[5])(C[5a]N[5a]2)(CN)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5]C)	C(CC[5a]C[5])(N)	C(C[5]N[5]S[5])(C[5a]N[5a]2)(CN)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5]C){2|C<3>}	C(CC[5a]C[5])(N)	118.2690	0.000	1	118.2690	0.000	1	115.4795	15.563	2	115.1898	3.988	33	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:1:	C[5a]-3:C-3:C-2:	C[5a,6]-3:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]C[5a,6]S[5a])(CCC)(CN)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a,6]S[5a])(CCC)(CN)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC){1|Br<1>,1|C<4>,1|O<2>}	C(CC[5a]C)(N)	117.8390	0.000	1	117.8435	0.000	2	117.3950	0.603	3	115.1898	3.988	33	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:1:	C[5a]-3:C-3:C-2:	C[5a,6]-3:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]C[5a,6]S[5a])(CCC)(CN)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a,6]S[5a])(CCC)(CN)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC){1|C<4>,1|H<1>,1|O<2>}	C(CC[5a]C)(N)	117.8480	0.000	1	117.8435	0.000	2	117.3950	0.603	3	115.1898	3.988	33	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:1:	C[5a]-3:C-3:C-2:	C[5a,6]-3:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]C[5a,6]S[5a])(CC[5a]H)(CN)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a,6]S[5a])(CC[5a]H)(CN)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC){1|C<4>,1|H<1>,1|O<2>}	C(CC[5a]C)(N)	116.4980	0.000	1	116.4980	0.000	1	117.3950	0.603	3	115.1898	3.988	33	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:1:	C[5a]-3:C-3:C-2:	C[5a]-3:N[5a]-2:C-3:	C-3:N-1:	C(C[5a]C[5a]N[5a])(CC[5a]H)(CN)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]N[5a])(CC[5a]H)(CN)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCC){1|C<3>,1|H<1>}	C(CC[5a]C)(N)	113.5490	0.000	1	113.5490	0.000	1	113.5490	0.000	1	115.1898	3.988	33	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:1:	C[5a]-3:C-3:C-2:	C[5a]-3:O[5a]-2:C-3:	C-3:N-1:	C(C[5a]C[5a]O[5a])(CC[5a]H)(CN)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]O[5a])(CC[5a]H)(CN)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCC){2|C<3>}	C(CC[5a]C)(N)	112.8125	0.738	2	112.8125	0.544	2	112.8125	0.544	2	115.1898	3.988	33	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:1:	C[5a]-3:C-3:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC){1|C<3>,1|N<3>}	C(CC[5a]C)(N)	114.8665	0.156	2	114.8665	0.024	2	115.1865	3.688	23	115.1898	3.988	33	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:1:	C[5a]-3:C-3:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC){1|C<3>,1|C<4>}	C(CC[5a]C)(N)	119.3190	0.000	1	118.9485	0.275	2	115.1865	3.688	23	115.1898	3.988	33	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:1:	C[5a]-3:C-3:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C(CC[5a]C)(N)	118.5780	0.000	1	118.9485	0.275	2	115.1865	3.688	23	115.1898	3.988	33	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:1:	C[5a]-3:C-3:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C(CC[5a]C)(N)	115.0113	0.571	12	114.7644	1.091	13	115.1865	3.688	23	115.1898	3.988	33	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:1:	C[5a]-3:C-3:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<4>,1|H<1>}	C(CC[5a]C)(N)	111.8020	0.000	1	114.7644	1.091	13	115.1865	3.688	23	115.1898	3.988	33	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:1:	C[5a]-3:C-3:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]C[5a]S[5a])(CCO)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]S[5a])(CCO)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C(CC[5a]C)(N)	118.0350	0.000	1	118.0350	0.000	1	115.1865	3.688	23	115.1898	3.988	33	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:1:	C[5a]-3:C-3:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]C[5a]S[5a])(CC[5a]H)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]S[5a])(CC[5a]H)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C(CC[5a]C)(N)	112.7640	0.000	1	112.7640	0.000	1	115.1865	3.688	23	115.1898	3.988	33	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:1:	C[5a]-3:C-3:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]S[5a])(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|Br<1>,1|H<1>}	C(CC[5a]C)(N)	112.5950	0.000	1	113.4043	0.497	3	115.1865	3.688	23	115.1898	3.988	33	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:1:	C[5a]-3:C-3:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]S[5a])(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){2|H<1>}	C(CC[5a]C)(N)	113.8090	0.107	2	113.4043	0.497	3	115.1865	3.688	23	115.1898	3.988	33	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:1:	C[5a]-3:C-3:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-1:	C(C[5a]C[5a]S[5a])(COO)(CN)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]S[5a])(COO)(CN)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC){2|C<3>}	C(CC[5a]C)(N)	118.7110	0.000	1	118.7110	0.000	1	115.1865	3.688	23	115.1898	3.988	33	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:2:	C[5a]-3:C[6a]-3:C-2:	C[5a]-3:O[5a]-2:C-3:	C-3:N-2:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CN)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]C)	C(CC[5a]C[6a])(NC[6a])	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CN)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]C){1|C<3>,1|C<4>}	C(CC[5a]C[6a])(NC[6a])	118.9845	0.257	2	118.9845	0.066	2	118.9845	0.066	2	118.9845	0.066	2	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:	C[5a]-3:C[6a]-3:C-2:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]C)	C(CC[5a]C[6a])(CN[5a]Si)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]C){1|C<4>}	C(CC[5a]C[6a])(CN[5a]Si)	118.4570	0.116	2	118.4570	0.013	2	118.4570	0.013	2	118.4570	0.013	2	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:1:	C[5a]-3:C-3:C-2:	C[5a,6]-3:C[5a]-3:C-3:	C-3:N-1:	C(C[5a]C[5a,6]C[5a])(CCC)(CN)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a,6]C[5a])(CCC)(CN)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCC){1|C<3>,1|N<3>,2|H<1>}	C(CC[5a]C)(N)	116.1130	0.000	1	116.1130	0.000	1	116.1130	0.000	1	117.1796	6.500	25	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:1:	C[5a]-3:C-3:C-2:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:N-1:	C(C[5a]C[5a,6a]2)(COO)(CN)	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a,6a]2)(COO)(CN)	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CCC){1|H<1>,5|C<3>}	C(CC[5a]C)(N)	120.6400	0.000	1	120.6400	0.000	1	120.6400	0.000	1	117.1796	6.500	25	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:1:	C[5a]-3:C-3:C-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-1:	C(C[5a]C[5a,6a]C[5a])(CCC)(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a,6a]C[5a])(CCC)(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC){1|C<3>,1|N<2>,2|H<1>}	C(CC[5a]C)(N)	117.0650	0.000	1	117.0650	0.000	1	117.0650	0.000	1	117.1796	6.500	25	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:1:	C[5a]-3:C-3:C-2:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:N-1:	C(C[5a]C[5a,6a]N[5a])(COO)(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a,6a]N[5a])(COO)(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCC){1|H<1>,3|C<3>}	C(CC[5a]C)(N)	120.2580	0.420	2	120.2580	0.176	2	120.2580	0.176	2	117.1796	6.500	25	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:1:	C[5a]-3:C-3:C-2:	C[5a]-3:C[5a]-3:C-3:	C-3:N-1:	C(C[5a]C[5a]2)(CC[5a]C)(CN)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]2)(CC[5a]C)(CN)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCC){1|C<4>}	C(CC[5a]C)(N)	116.6105	0.523	2	116.6105	0.273	2	115.5593	1.602	4	117.1796	6.500	25	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:1:	C[5a]-3:C-3:C-2:	C[5a]-3:C[5a]-3:C-3:	C-3:N-1:	C(C[5a]C[5a]2)(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]2)(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCC){1|H<1>}	C(CC[5a]C)(N)	114.5080	0.334	2	114.5080	0.111	2	115.5593	1.602	4	117.1796	6.500	25	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:1:	C[5a]-3:C-3:C-2:	C[5a]-3:N[5a]-3:C-3:	C-3:N-1:	C(C[5a]C[5a]N[5a])(CCO)(CN)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]N[5a])(CCO)(CN)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CCC){2|C<3>}	C(CC[5a]C)(N)	116.4260	0.000	1	116.4260	0.000	1	115.1550	3.939	3	117.1796	6.500	25	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:1:	C[5a]-3:C-3:C-2:	C[5a]-3:N[5a]-3:C-3:	C-3:N-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC)	C(CC[5a]C)(N)	C(C[5a]C[5a]N[5a])(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC){1|C<3>,1|H<1>}	C(CC[5a]C)(N)	114.5195	2.336	2	114.5195	5.455	2	115.1550	3.939	3	117.1796	6.500	25	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:1:	C[5a]-3:C-3:C-2:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:N-1:	C(C[5a]N[5a,6a]C[5a])(CC[5a]C)(CN)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCC)	C(CC[5a]C)(N)	C(C[5a]N[5a,6a]C[5a])(CC[5a]C)(CN)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCC){2|H<1>,4|C<3>}	C(CC[5a]C)(N)	117.9485	0.337	2	117.9485	0.114	2	117.9485	0.114	2	117.1796	6.500	25	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:1:	C[5a]-3:C[5]-3:C-2:	C[5a]-3:N[5a]-3:C-3:	C-3:N-1:	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(CN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	C(CC[5a]C[5])(N)	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(CN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	C(CC[5a]C[5])(N)	113.9413	0.905	3	113.9413	0.819	3	113.9413	0.819	3	117.1796	6.500	25	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:1:	C[5a]-3:C[5a]-3:C-2:	N[5a]-3:C[5a]-3:C-3:	C-3:N-1:	C(C[5a]C[5a]N[5a])2(CN)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]C)	C(CC[5a]2)(N)	C(C[5a]C[5a]N[5a])2(CN)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]C){1|C<2>,1|C<4>}	C(CC[5a]2)(N)	117.1020	0.000	1	117.5340	0.373	2	117.5340	0.373	2	117.1796	6.500	25	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:1:	C[5a]-3:C[5a]-3:C-2:	N[5a]-3:C[5a]-3:C-3:	C-3:N-1:	C(C[5a]C[5a]N[5a])2(CN)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]C)	C(CC[5a]2)(N)	C(C[5a]C[5a]N[5a])2(CN)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]C){1|C<3>,1|C<4>}	C(CC[5a]2)(N)	117.9660	0.000	1	117.5340	0.373	2	117.5340	0.373	2	117.1796	6.500	25	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:1:	C[5a]-3:C[6]-3:C-2:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:N-1:	C(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cu)(CC[6]C)	C(CC[5a]C[6])(N)	C(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cu)(CC[6]C){1|H<1>,3|C<3>}	C(CC[5a]C[6])(N)	118.4765	0.571	2	118.4765	0.326	2	117.6172	1.117	4	117.1796	6.500	25	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:1:	C[5a]-3:C[6]-3:C-2:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:N-1:	C(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ni)(CC[6]C)	C(CC[5a]C[6])(N)	C(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ni)(CC[6]C){1|H<1>,3|C<3>}	C(CC[5a]C[6])(N)	116.7580	0.266	2	116.7580	0.071	2	117.6172	1.117	4	117.1796	6.500	25	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:1:	C[5a]-3:C[6a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CC[6a]C)	C(CC[5a]C[6a])(N)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CC[6a]C){1|H<1>,2|C<3>}	C(CC[5a]C[6a])(N)	122.7140	0.000	1	122.7140	0.000	1	122.7140	0.000	1	117.1796	6.500	25	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:1:	C[5a]-3:C[6a]-3:C-2:	C[5a]-3:C[5a]-3:C-3:	C-3:N-1:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]C)	C(CC[5a]C[6a])(N)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]C){1|C<3>}	C(CC[5a]C[6a])(N)	121.4810	0.000	1	121.4810	0.000	1	121.4810	0.000	1	117.1796	6.500	25	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:2:	C[5a]-3:C[5]-3:C-2:	C[5a]-3:N[5a]-3:C-3:	C-3:C-2:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	C(CC[5a]C[5])(CC[6a])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	C(CC[5a]C[5])(CC[6a])	116.0705	0.271	2	116.0705	0.073	2	116.7489	0.327	8	117.3756	1.662	42	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:2:	C[5a]-3:C[5]-3:C-2:	C[5a]-3:N[5a]-3:C-3:	C-3:C-2:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	C(CC[5a]C[5])(CSi)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	C(CC[5a]C[5])(CSi)	116.9750	0.445	6	116.9750	0.198	6	116.7489	0.327	8	117.3756	1.662	42	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:2:	C[5a]-3:C[5]-3:C-2:	N[5a]-3:C[5a]-3:C-3:	C-3:C-2:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5]C)	C(CC[5a]C[5])(CSi)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5]C){1|C<3>,1|C<4>}	C(CC[5a]C[5])(CSi)	117.9020	0.000	1	117.9020	0.000	1	117.9020	0.000	1	117.3756	1.662	42	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:2:	C[5a]-3:C[5a]-3:C-2:	N[5a]-3:C[5a]-3:C-3:	C-3:C-2:	C(C[5a]C[5a]N[5a])2(CC)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]C)	C(CC[5a]2)(CC[6a])	C(C[5a]C[5a]N[5a])2(CC)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]C){1|C<3>,1|C<4>}	C(CC[5a]2)(CC[6a])	118.0740	0.008	2	118.0740	0.000	2	117.3314	1.504	31	117.3756	1.662	42	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:2:	C[5a]-3:C[5a]-3:C-2:	N[5a]-3:C[5a]-3:C-3:	C-3:C-2:	C(C[5a]C[5a]N[5a])2(CC)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CC[5a]C)	C(CC[5a]2)(CC[6a])	C(C[5a]C[5a]N[5a])2(CC)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	C(CC[5a]2)(CC[6a])	116.9301	0.934	10	116.9301	0.872	10	117.3314	1.504	31	117.3756	1.662	42	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:2:	C[5a]-3:C[5a]-3:C-2:	N[5a]-3:C[5a]-3:C-3:	C-3:C-2:	C(C[5a]C[5a]N[5a])2(CC)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CC[5a]C)	C(CC[5a]2)(CSi)	C(C[5a]C[5a]N[5a])2(CC)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	C(CC[5a]2)(CSi)	116.5964	0.595	10	116.5964	0.354	10	117.3314	1.504	31	117.3756	1.662	42	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:2:	C[5a]-3:C[5a]-3:C-2:	N[5a]-3:C[5a]-3:C-3:	C-3:C-2:	C(C[5a]C[5a]N[5a])2(CC)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]C)	C(CC[5a]2)(CSi)	C(C[5a]C[5a]N[5a])2(CC)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]C){1|C<3>,1|C<4>}	C(CC[5a]2)(CSi)	118.9235	3.108	2	118.9235	9.658	2	117.3314	1.504	31	117.3756	1.662	42	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:2:	C[5a]-3:C[5a]-3:C-2:	N[5a]-3:C[5a]-3:C-3:	C-3:C-2:	C(C[5a]C[5a]N[5a])2(CC)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]C)(CC[5a]C)	C(CC[5a]2)(CSi)	C(C[5a]C[5a]N[5a])2(CC)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]C)(CC[5a]C){1|C<3>,1|C<4>}	C(CC[5a]2)(CSi)	118.2877	0.897	7	118.2877	0.805	7	117.3314	1.504	31	117.3756	1.662	42	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:2:	C[5a]-3:C[6a]-3:C-2:	C[5a]-3:N[5a]-3:C-3:	C-3:C-2:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C)	C(CC[5a]C[6a])(CC)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	C(CC[5a]C[6a])(CC)	120.3035	0.319	2	120.3035	0.102	2	120.3035	0.102	2	117.3756	1.662	42	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[6a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	C(CC[5a]C[6a])(CC[6a]C[3])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]C[6a])(CC[6a]C[3])	123.5650	0.000	1	123.5650	0.000	1	123.5650	0.000	1	119.9727	10.438	3	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[6a]-3:C-2:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:C-3:	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CC[6a]C)	C(CC[5a]C[6a])(CC[6a]H)	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CC[6a]C){1|H<1>,4|C<3>}	C(CC[5a]C[6a])(CC[6a]H)	117.3050	0.000	1	117.3050	0.000	1	117.3050	0.000	1	119.9727	10.438	3	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[6a]-3:C-2:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(CC)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C)	C(CC[5a]C[6a])(CC[6a]2)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(CC)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C){1|H<1>,4|C<3>}	C(CC[5a]C[6a])(CC[6a]2)	119.0480	0.000	1	119.0480	0.000	1	119.0480	0.000	1	119.9727	10.438	3	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:4:2:	3:2:3:	3:3:	C[5a]-3:C-4:C-2:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:	C(C[5a]C[5a]N[5a])(CC3)(CC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCC)	C(CC[5a]C)2	C(C[5a]C[5a]N[5a])(CC3)(CC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCC){1|C<3>}	C(CC[5a]C)2	117.8850	0.506	2	117.8850	0.256	2	117.8850	0.256	2	118.0207	0.183	3	118.5267	10.839	206	118.5267	10.839	206
930	727	983	0:SP2_SP1_SP2	C	C[5a]	C	3:4:2:	3:2:3:	3:3:	C[5a]-3:Si-4:C-2:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:	C(C[5a]C[5a]O[5a])(SiC3)(CC)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CSiC)	C(CC[5a]Si)(CCH)	C(C[5a]C[5a]O[5a])(SiC3)(CC)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CSiC){1|C<3>}	C(CC[5a]Si)(CCH)	118.2920	0.000	1	118.2920	0.000	1	118.2920	0.000	1	118.0207	0.183	3	118.5267	10.839	206	118.5267	10.839	206
930	727	992	0:SP2_SP2_SP3	C	C[5a]	P	3:3:4:	3:3:3:	3:2:2:1:	C[5a]-3:C[5a]-3:P-4:	N[5a]-3:C[5a]-3:C-3:	C-3:O-2:O-2:O-1:	C(C[5a]C[5a]N[5a])2(PO3)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]P)	P(CC[5a]2)(OC)2(O)	C(C[5a]C[5a]N[5a])2(PO3)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]P){1|C<3>,1|H<1>}	P(CC[5a]2)(OC)2(O)	118.5275	0.180	2	118.5275	0.033	2	118.1162	1.113	10	118.1162	1.113	10	117.9440	1.328	11	117.9440	1.328	11
930	727	992	0:SP2_SP2_SP3	C	C[5a]	P	3:3:4:	3:3:3:	3:2:2:1:	C[5a]-3:C[5a]-3:P-4:	N[5a]-3:C[5a]-3:C-3:	C-3:O-2:O-2:O-1:	C(C[5a]C[5a]N[5a])2(PO3)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]P)	P(CC[5a]2)(OC)2(O)	C(C[5a]C[5a]N[5a])2(PO3)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]P){1|C<3>,1|H<1>}	P(CC[5a]2)(OC)2(O)	118.0178	1.197	6	118.0178	1.434	6	118.1162	1.113	10	118.1162	1.113	10	117.9440	1.328	11	117.9440	1.328	11
930	727	992	0:SP2_SP2_SP3	C	C[5a]	P	3:3:4:	3:3:3:	3:2:2:1:	C[5a]-3:C[5a]-3:P-4:	N[5a]-3:C[5a]-3:C-3:	C-3:O-2:O-2:O-1:	C(C[5a]C[5a]N[5a])2(PO3)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[5a]P)	P(CC[5a]2)(OC)2(O)	C(C[5a]C[5a]N[5a])2(PO3)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[5a]P){1|C<3>,1|H<1>}	P(CC[5a]2)(OC)2(O)	118.0000	1.547	2	118.0000	2.394	2	118.1162	1.113	10	118.1162	1.113	10	117.9440	1.328	11	117.9440	1.328	11
930	727	992	0:SP2_SP2_SP3	C	C[5a]	P	3:4:1:	2:2:3:	3:2:2:1:	C[5a]-3:P-4:H-1:	N[5a]-2:S[5a]-2:C-3:	C-3:O-2:O-2:O-1:	C(C[5a]N[5a]S[5a])(PO3)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHP)	P(CC[5a]H)(OC)2(O)	C(C[5a]N[5a]S[5a])(PO3)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHP){2|C<3>}	P(CC[5a]H)(OC)2(O)	116.2220	0.000	1	116.2220	0.000	1	116.2220	0.000	1	116.2220	0.000	1	117.9440	1.328	11	117.9440	1.328	11
930	730	992	0:SP2_SP2_SP3	C	As	P	4:4:3:	3:1:1:	3:3:3:3:	P-4:P-4:As-3:	C-3:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(PC[6a]3)2(AsCl2)	As(CPP)(Cl)2	P(C[6a]C[6a]2)3(CAsP)	C(PC[6a]3)2(AsCl2)	As(CPP)(Cl)2	P(C[6a]C[6a]2)3(CAsP)	117.3815	9.674	2	117.3815	93.585	2	117.3815	93.585	2	117.3815	93.585	2	117.3815	93.585	2	117.3815	93.585	2
930	762	762	0:SP2_SP2_SP2	C	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)2(H)	C[6](C[6]C[6]H)2(CC[6]H)	C[6](C[6]C[6]H)2(CC[6]H)	C(C[6]C[6]2)2(H)	C[6](C[6]C[6]H)2(CC[6]H){1|N<3>,2|H<1>}	C[6](C[6]C[6]H)2(CC[6]H){1|O<2>,2|C<3>}	128.8480	0.000	1	128.8480	0.000	1	128.8480	0.000	1	121.6660	11.560	17	122.1530	19.294	34	122.1530	19.294	34
930	762	762	0:SP2_SP2_SP2	C	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)2(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC[6]O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC[6]O)	C(C[6]C[6]2)2(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC[6]O){1|C<3>,2|H<1>}	C[6](C[6]C[6]H)(C[6]N[6]H)(CC[6]O){1|C<3>,2|H<1>}	120.0660	0.000	1	120.0660	0.000	1	120.0660	0.000	1	121.6660	11.560	17	122.1530	19.294	34	122.1530	19.294	34
930	762	762	0:SP2_SP2_SP2	C	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:O-1:	N[6]-3:C[6]-3:C-3:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])2(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]O)	C(C[6]C[6]N[6])2(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]O){1|C<3>,2|H<1>}	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]O){1|C<3>,2|H<1>}	126.2870	0.000	1	126.2870	0.000	1	121.2939	9.196	15	121.6660	11.560	17	122.1530	19.294	34	122.1530	19.294	34
930	762	762	0:SP2_SP2_SP2	C	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:O-1:	N[6]-3:C[6]-3:C-3:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])2(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]O)	C(C[6]C[6]N[6])2(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]O){1|C<3>,2|H<1>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]O){1|H<1>,2|C<3>}	117.6665	2.954	2	117.6665	8.724	2	121.2939	9.196	15	121.6660	11.560	17	122.1530	19.294	34	122.1530	19.294	34
930	762	762	0:SP2_SP2_SP2	C	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:O-1:	N[6]-3:C[6]-3:C-3:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])2(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]O)	C(C[6]C[6]N[6])2(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]O){1|H<1>,2|C<3>}	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]O){1|H<1>,2|C<3>}	123.9370	0.000	1	123.9370	0.000	1	121.2939	9.196	15	121.6660	11.560	17	122.1530	19.294	34	122.1530	19.294	34
930	762	762	0:SP2_SP2_SP2	C	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:O-1:	N[6]-3:C[6]-3:C-3:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])2(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]O)	C(C[6]C[6]N[6])2(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]O){1|H<1>,2|C<3>}	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]O){1|H<1>,2|C<3>}	126.3330	0.000	1	126.3330	0.000	1	121.2939	9.196	15	121.6660	11.560	17	122.1530	19.294	34	122.1530	19.294	34
930	762	762	0:SP2_SP2_SP2	C	C[6]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:O-1:	N[6]-3:C[6]-3:C-3:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])2(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]O)	C(C[6]C[6]N[6])2(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]O){1|C<3>,2|H<1>}	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]O){1|C<3>,2|H<1>}	120.7518	1.928	10	120.7518	3.717	10	121.2939	9.196	15	121.6660	11.560	17	122.1530	19.294	34	122.1530	19.294	34
930	762	762	0:SP2_SP2_SP2	C	C[6]	C[6]	3:3:1:	3:4:3:	4:4:3:	C[6]-3:C[6]-3:H-1:	C[5,6]-3:C[6]-4:C-3:	C[6]-4:C[6]-4:C-3:	C(C[6]C[5,6]C[6])(C[6]C[6]2)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(CC[6]H)	C[6](C[6]C[6]HH)2(CC[6]H)	C(C[6]C[5,6]C[6])(C[6]C[6]2)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(CC[6]H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HH)2(CC[6]H){1|C<4>,4|H<1>}	128.3560	0.000	1	128.3560	0.000	1	128.3560	0.000	1	128.3560	0.000	1	122.1530	19.294	34	122.1530	19.294	34
930	762	762	0:SP2_SP2_SP2	C	C[6]	C[6]	3:3:1:	4:2:3:	3:2:3:	C[6]-3:C[6]-3:H-1:	C[6]-4:O[6]-2:C-3:	C[6]-3:C[6]-2:C-3:	C(C[6]C[6]O[6])(C[6]C[6]2)(H)	C[6](C[6]C[6a]C[6]H)(O[6]C[6,6a])(CC[6]H)	C[6](C[6]C[6]H)(C[6]C[6])(CC[6]H)	C(C[6]C[6]O[6])(C[6]C[6]2)(H)	C[6](C[6]C[6a]C[6]H)(O[6]C[6,6a])(CC[6]H){1|H<1>,5|C<3>}	C[6](C[6]C[6]H)(C[6]C[6])(CC[6]H){1|C<3>,2|H<1>}	127.0140	0.000	1	127.0140	0.000	1	127.0140	0.000	1	127.0140	0.000	1	122.1530	19.294	34	122.1530	19.294	34
930	762	762	0:SP2_SP2_SP2	C	C[6]	C[6]	3:3:1:	4:3:3:	3:3:3:	C[6]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6]H)	C[6](C[6]C[6]H)2(CC[6]H)	C(C[6]C[6]2)2(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6]H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]H)2(CC[6]H){1|N<3>,2|H<1>}	130.4903	1.095	3	130.4903	1.198	3	130.4903	1.198	3	127.6500	33.069	4	122.1530	19.294	34	122.1530	19.294	34
930	762	762	0:SP2_SP2_SP2	C	C[6]	C[6]	3:3:1:	4:3:3:	3:3:3:	C[6]-3:C[6]-3:O-1:	C[6]-4:C[6,6]-3:C-3:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6,6]C[6])(C[6]C[6]2)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6,6]N[6,6]N[6])(CC[6]O)	C[6](C[6]C[6]H)2(CC[6]O)	C(C[6]C[6,6]C[6])(C[6]C[6]2)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6,6]N[6,6]N[6])(CC[6]O){2|C<3>,2|H<1>,4|C<4>}	C[6](C[6]C[6]H)2(CC[6]O){1|C<2>,2|H<1>}	119.1290	0.000	1	119.1290	0.000	1	119.1290	0.000	1	127.6500	33.069	4	122.1530	19.294	34	122.1530	19.294	34
930	762	762	0:SP2_SP2_SP2	C	C[6]	C[6]	3:3:2:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:N-2:	N[6]-3:C[6]-3:C-3:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])2(NO)	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]N)	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]N)	C(C[6]C[6]N[6])2(NO)	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]N){1|C<3>,2|H<1>}	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]N){1|C<3>,2|H<1>}	117.1060	0.000	1	117.1060	0.000	1	117.1060	0.000	1	117.1060	0.000	1	122.1530	19.294	34	122.1530	19.294	34
930	762	762	0:SP2_SP2_SP2	C	C[6]	C[6]	3:3:3:	2:2:3:	2:2:3:	C[6]-3:C[6]-3:C-3:	C[6]-2:C[6]-2:C-3:	C[6]-2:C[6]-2:C-3:	C(C[6]C[6]2)2(CC[6]C)	C[6](C[6]C[6])2(CC[6]C)	C[6](C[6]C[6])2(CC[6]C)	C(C[6]C[6]2)2(CC[6]C)	C[6](C[6]C[6])2(CC[6]C){1|C<3>}	C[6](C[6]C[6])2(CC[6]C){1|C<3>}	120.5050	0.358	2	120.5050	0.128	2	120.5050	0.128	2	120.5050	0.128	2	122.1530	19.294	34	122.1530	19.294	34
930	762	762	0:SP2_SP2_SP2	C	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C-3:	N[6]-3:C[6]-3:C-3:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])2(CC[6]2)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]C)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]C)	C(C[6]C[6]N[6])2(CC[6]2)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]C){1|C<3>,2|H<1>}	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]C){1|C<3>,2|H<1>}	115.7020	0.000	1	115.7020	0.000	1	117.6660	7.715	2	120.0991	14.392	8	122.1530	19.294	34	122.1530	19.294	34
930	762	762	0:SP2_SP2_SP2	C	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C-3:	N[6]-3:C[6]-3:C-3:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])2(CC[6a]2)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]C)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]C)	C(C[6]C[6]N[6])2(CC[6a]2)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]C){1|H<1>,2|C<3>}	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]C){1|H<1>,2|C<3>}	119.6300	0.000	1	119.6300	0.000	1	117.6660	7.715	2	120.0991	14.392	8	122.1530	19.294	34	122.1530	19.294	34
930	762	762	0:SP2_SP2_SP2	C	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C[5]-3:	N[6]-3:C-3:C[6]-3:	N[6]-3:C-3:C[6]-3:	C(C[6]C[6]N[6])2(C[5]S[5]2)	C[6](N[6]C[6]Re)(CC[5]C[6])(C[6]C[6]H)	C[6](N[6]C[6]Re)(CC[5]C[6])(C[6]C[6]H)	C(C[6]C[6]N[6])2(C[5]S[5]2)	C[6](N[6]C[6]Re)(CC[5]C[6])(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Re)(CC[5]C[6])(C[6]C[6]H){1|C<3>,2|H<1>}	116.8660	0.000	1	116.8660	0.000	1	116.8660	0.000	1	120.0991	14.392	8	122.1530	19.294	34	122.1530	19.294	34
930	762	762	0:SP2_SP2_SP2	C	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:C-3:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])2(NCdN)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[6]N)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[6]N)	C(C[6]C[6]N[6])2(NCdN)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[6]N){1|C<3>,2|H<1>}	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[6]N){1|C<3>,2|H<1>}	121.8420	0.000	1	121.8420	0.000	1	123.3395	1.698	4	120.0991	14.392	8	122.1530	19.294	34	122.1530	19.294	34
930	762	762	0:SP2_SP2_SP2	C	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:C-3:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])2(NCuN)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]N)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]N)	C(C[6]C[6]N[6])2(NCuN)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]N){1|C<3>,2|H<1>}	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]N){1|C<3>,2|H<1>}	125.0170	0.000	1	125.0170	0.000	1	123.3395	1.698	4	120.0991	14.392	8	122.1530	19.294	34	122.1530	19.294	34
930	762	762	0:SP2_SP2_SP2	C	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:N-3:	N[6]-3:C[6]-3:C-3:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])2(NNiO)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]N)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]N)	C(C[6]C[6]N[6])2(NNiO)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]N){1|C<3>,2|H<1>}	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]N){1|C<3>,2|H<1>}	123.2495	0.141	2	123.2495	0.020	2	123.3395	1.698	4	120.0991	14.392	8	122.1530	19.294	34	122.1530	19.294	34
930	762	762	0:SP2_SP2_SP2	C	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:P-3:	N[6]-3:C[6]-3:C-3:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])2(PCW)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]P)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]P)	C(C[6]C[6]N[6])2(PCW)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]P){1|C<3>,2|H<1>}	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]P){1|C<3>,2|H<1>}	115.2370	0.000	1	115.2370	0.000	1	115.2370	0.000	1	120.0991	14.392	8	122.1530	19.294	34	122.1530	19.294	34
930	762	769	0:SP2_SP2_SP2	C	C[6]	C[4a]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[4a]-3:H-1:	N[6]-3:C[6]-3:C-3:	C[4a]-3:C[4a]-3:C-3:	C(C[6]C[6]N[6])(C[4a]C[4a]2)(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC[4a]H)	C[4a](C[4a]C[4a]O)2(CC[6]H)	C(C[6]C[6]N[6])(C[4a]C[4a]2)(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC[4a]H){1|C<4>,2|C<3>}	C[4a](C[4a]C[4a]O)2(CC[6]H){1|O<2>}	127.7390	0.000	1	127.7390	0.000	1	127.7390	0.000	1	127.7390	0.000	1	127.7390	0.000	1	127.7390	0.000	1
930	762	770	0:SP2_SP2_SP2	C	C[6]	B	4:3:3:	4:3:3:	3:3:3:	C-4:C[6]-3:B-3:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]ZrC)(C[6]C[6]2)(BC[6a]2)	C[6](C[6]C[6]ZrH)(C[6]C[6]H)(CBC)	B(C[6a]C[6a]2)2(CC[6]C)	C(CC[6a]ZrC)(C[6]C[6]2)(BC[6a]2)	C[6](C[6]C[6]ZrH)(C[6]C[6]H)(CBC){1|C<3>,2|H<1>}	B(C[6a]C[6a]2)2(CC[6]C)	127.1210	0.000	1	127.1210	0.000	1	127.1210	0.000	1	127.1210	0.000	1	127.1210	0.000	1	127.1210	0.000	1
930	762	778	0:SP2_SP2_SPD5	C	C[6]	C[3]	5:3:3:	3:3:3:	5:2:3:1:1:	C[3]-5:C[6]-3:N-3:	N[6]-3:C[6]-3:C-3:	C[3]-5:H[3]-2:C-3:H-1:H-1:	C(C[3]C[3]H[3]HH)(C[6]C[6]N[6])(NC[6a]Zn)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[3]N)	C[3](C[3]C[6a]H[3]CN)(H[3]C[3])(CC[6]N)(H)2	C(C[3]C[3]H[3]HH)(C[6]C[6]N[6])(NC[6a]Zn)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[3]N){1|C<3>,2|H<1>}	C[3](C[3]C[6a]H[3]CN)(H[3]C[3])(CC[6]N)(H)2{1|C<3>,1|N<2>}	121.5720	0.000	1	121.5720	0.000	1	121.5720	0.000	1	121.5720	0.000	1	121.5720	0.000	1	121.5720	0.000	1
930	762	790	0:SP2_SP-NON_SP2	C	C[6,6]	Cl	3:1:1:	4:2:3:	3:	C[6,6]-3:Cl-1:Cl-1:	C[3x6]-4:O[6,6]-2:C-3:	C-3:	C(C[6,6]C[3x6]O[6,6])(Cl)2	C[6,6](C[3x6]C[6,6]2C)(O[6,6]C[3x6])(CCl2)	Cl(CC[6,6]Cl)	C(C[6,6]C[3x6]O[6,6])(Cl)2	C[6,6](C[3x6]C[6,6]2C)(O[6,6]C[3x6])(CCl2){1|C<3>,2|C<4>,3|H<1>}	Cl(CC[6,6]Cl)	123.5920	4.776	2	123.5920	22.808	2	123.5920	22.808	2	123.5920	22.808	2	123.5920	22.808	2	119.1609	17.541	24
930	762	790	0:SP2_SP-NON_SP2	C	C[6]	Cl	3:1:1:	3:3:3:	3:	C[6]-3:Cl-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(Cl)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CClO)	Cl(CC[6]O)	C(C[6]C[6]2)(Cl)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CClO){1|C<3>,2|H<1>}	Cl(CC[6]O)	114.5790	0.000	1	114.5790	0.000	1	114.4290	0.045	2	114.4383	0.023	3	118.7581	16.085	22	119.1609	17.541	24
930	762	790	0:SP2_SP-NON_SP2	C	C[6]	Cl	3:1:1:	3:3:3:	3:	C[6]-3:Cl-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(Cl)(O)	C[6](C[6]C[6]H)2(CClO)	Cl(CC[6]O)	C(C[6]C[6]2)(Cl)(O)	C[6](C[6]C[6]H)2(CClO){1|N<3>,2|H<1>}	Cl(CC[6]O)	114.2790	0.000	1	114.2790	0.000	1	114.4290	0.045	2	114.4383	0.023	3	118.7581	16.085	22	119.1609	17.541	24
930	762	790	0:SP2_SP-NON_SP2	C	C[6]	Cl	3:1:1:	3:3:3:	3:	C[6]-3:Cl-1:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(Cl)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(CClO)	Cl(CC[6]O)	C(C[6]C[6]N[6])(Cl)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(CClO){1|C<3>,2|H<1>}	Cl(CC[6]O)	114.4570	0.000	1	114.4570	0.000	1	114.4570	0.000	1	114.4383	0.023	3	118.7581	16.085	22	119.1609	17.541	24
930	762	790	0:SP2_SP-NON_SP2	C	C[6]	Cl	3:1:1:	4:4:3:	3:	C[6]-3:Cl-1:Cl-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(Cl)2	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCl2)	Cl(CC[6]Cl)	C(C[6]C[6]2)(Cl)2	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCl2){1|C<3>,2|C<4>,2|H<1>}	Cl(CC[6]Cl)	124.1118	0.567	4	124.1118	0.322	4	124.1118	0.322	4	123.5979	0.596	7	118.7581	16.085	22	119.1609	17.541	24
930	762	790	0:SP2_SP-NON_SP2	C	C[6]	Cl	3:1:1:	4:4:3:	3:	C[6]-3:Cl-1:H-1:	C[3,6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[3,6]C[6])(Cl)(H)	C[6](C[3,6]C[3,6]C[3]O)(C[6]C[6]HH)(CClH)	Cl(CC[6]H)	C(C[6]C[3,6]C[6])(Cl)(H)	C[6](C[3,6]C[3,6]C[3]O)(C[6]C[6]HH)(CClH){2|Br<1>,1|C<4>,3|H<1>}	Cl(CC[6]H)	122.9890	0.000	1	122.9127	0.073	3	122.9127	0.073	3	123.5979	0.596	7	118.7581	16.085	22	119.1609	17.541	24
930	762	790	0:SP2_SP-NON_SP2	C	C[6]	Cl	3:1:1:	4:4:3:	3:	C[6]-3:Cl-1:H-1:	C[3,6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[3,6]C[6])(Cl)(H)	C[6](C[3,6]C[3,6]C[3]O)(C[6]C[6]HH)(CClH)	Cl(CC[6]H)	C(C[6]C[3,6]C[6])(Cl)(H)	C[6](C[3,6]C[3,6]C[3]O)(C[6]C[6]HH)(CClH){2|Cl<1>,1|C<4>,3|H<1>}	Cl(CC[6]H)	122.8745	0.371	2	122.9127	0.073	3	122.9127	0.073	3	123.5979	0.596	7	118.7581	16.085	22	119.1609	17.541	24
930	762	790	0:SP2_SP-NON_SP2	C	C[6]	Cl	3:3:1:	3:3:3:	3:	C[5]-3:C[6]-3:Cl-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[5]N[5]S[5])(C[6]C[6]N[6])(Cl)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC[5]Cl)	Cl(CC[5]C[6])	C(C[5]N[5]S[5])(C[6]C[6]N[6])(Cl)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC[5]Cl){1|H<1>,2|C<3>}	Cl(CC[5]C[6])	113.9870	0.000	1	113.9870	0.000	1	113.9870	0.000	1	115.9624	0.576	10	118.7581	16.085	22	119.1609	17.541	24
930	762	790	0:SP2_SP-NON_SP2	C	C[6]	Cl	3:3:1:	3:3:3:	3:	C[6]-3:C-3:Cl-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(CIrH)(Cl)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CClC)	Cl(CC[6]C)	C(C[6]C[6]N[6])(CIrH)(Cl)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CClC){1|C<3>,2|H<1>}	Cl(CC[6]C)	116.7780	0.000	1	116.7780	0.000	1	116.7780	0.000	1	115.9624	0.576	10	118.7581	16.085	22	119.1609	17.541	24
930	762	790	0:SP2_SP-NON_SP2	C	C[6]	Cl	3:3:1:	3:3:3:	3:	C[6]-3:N-3:Cl-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Co)(Cl)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CClN)	Cl(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Co)(Cl)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CClN){1|H<1>,2|C<3>}	Cl(CC[6]N)	116.1074	0.252	8	116.1074	0.064	8	116.1074	0.064	8	115.9624	0.576	10	118.7581	16.085	22	119.1609	17.541	24
930	762	790	0:SP2_SP-NON_SP2	C	C[6]	Cl	3:3:1:	4:3:3:	3:	C[6]-3:C-3:Cl-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CNO)(Cl)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CClC)	Cl(CC[6]C)	C(C[6]C[6]2)(CNO)(Cl)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CClC){2|C<4>,3|H<1>}	Cl(CC[6]C)	124.0260	0.000	1	124.0260	0.000	1	124.0260	0.000	1	124.0260	0.000	1	118.7581	16.085	22	119.1609	17.541	24
930	762	790	0:SP2_SP-NON_SP2	C	C[6]	Cl	3:3:1:	4:4:3:	3:	C[6a]-3:C[6]-3:Cl-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(Cl)	C[6](C[6]C[6]CC)(C[6]N[6]HH)(CC[6a]Cl)	Cl(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(Cl)	C[6](C[6]C[6]CC)(C[6]N[6]HH)(CC[6a]Cl){1|H<1>,1|S<4>,2|C<4>}	Cl(CC[6a]C[6])	120.5280	0.000	1	120.5280	0.000	1	120.5280	0.000	1	120.5280	0.000	1	118.7581	16.085	22	119.1609	17.541	24
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:1:	3:3:3:	3:2:3:	C[5]-3:C[6]-3:Br-1:	N[6]-3:C[6]-3:C-3:	N[5]-3:S[5]-2:C-3:	C(C[5]N[5]S[5])(C[6]C[6]N[6])(Br)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC[5]Br)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]Br)	C(C[5]N[5]S[5])(C[6]C[6]N[6])(Br)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC[5]Br){1|H<1>,2|C<3>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]Br){2|C<3>}	124.9380	0.000	1	124.9380	0.000	1	124.9380	0.000	1	128.9007	13.218	6	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:1:	3:3:3:	3:2:3:	C[5]-3:C[6]-3:Cl-1:	N[6]-3:C[6]-3:C-3:	N[5]-3:S[5]-2:C-3:	C(C[5]N[5]S[5])(C[6]C[6]N[6])(Cl)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC[5]Cl)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]Cl)	C(C[5]N[5]S[5])(C[6]C[6]N[6])(Cl)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC[5]Cl){1|H<1>,2|C<3>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]Cl){2|C<3>}	130.3420	0.000	1	130.3420	0.000	1	130.3420	0.000	1	128.9007	13.218	6	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:1:	3:3:3:	3:2:3:	C[5]-3:C[6]-3:H-1:	C[6]-3:C[6]-3:C-3:	C[5]-3:N[5]-2:C-3:	C(C[5]C[5]N[5])(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[5]H)	C[5](C[5]C[5]C)(N[5]C[5])(CC[6]H)	C(C[5]C[5]N[5])(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[5]H){1|C<4>,1|O<2>,2|C<3>}	C[5](C[5]C[5]C)(N[5]C[5])(CC[6]H){1|C<3>,1|C<4>}	134.2500	0.000	1	134.2500	0.000	1	134.2500	0.000	1	128.9007	13.218	6	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:1:	3:3:3:	3:2:3:	C[5]-3:C[6]-3:H-1:	C[6]-3:N[6]-3:C-3:	C[5]-3:N[5]-2:C-3:	C(C[5]C[5]N[5])(C[6]C[6]N[6])(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(CC[5]H)	C[5](C[5]N[5]O)(N[5]C[5])(CC[6]H)	C(C[5]C[5]N[5])(C[6]C[6]N[6])(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(CC[5]H){1|C<3>,2|H<1>}	C[5](C[5]N[5]O)(N[5]C[5])(CC[6]H){1|C<3>,1|S<2>}	124.7580	0.000	1	124.7580	0.000	1	124.7580	0.000	1	128.9007	13.218	6	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:1:	3:3:3:	3:2:3:	C[5]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:C-3:	N[5]-3:S[5]-2:C-3:	C(C[5]N[5]S[5])(C[6]C[6]N[6])(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC[5]H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]H)	C(C[5]N[5]S[5])(C[6]C[6]N[6])(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC[5]H){1|H<1>,2|C<3>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]H){2|C<3>}	130.4710	0.000	1	130.4710	0.000	1	130.4710	0.000	1	128.9007	13.218	6	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:1:	3:3:3:	3:2:3:	C[5]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:C-3:	N[5]-3:Se[5]-2:C-3:	C(C[5]Se[5]N[5])(C[6]C[6]N[6])(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC[5]H)	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CC[6]H)	C(C[5]Se[5]N[5])(C[6]C[6]N[6])(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC[5]H){1|H<1>,2|C<3>}	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CC[6]H){2|C<3>}	128.6450	0.000	1	128.6450	0.000	1	128.6450	0.000	1	128.9007	13.218	6	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:1:	3:3:3:	3:3:3:	C[5]-3:C[6]-3:O-1:	N[6]-3:C[6]-3:C-3:	C[5,6]-3:N[5]-3:C-3:	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[5]O)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Fe)(CC[6]O)	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[5]O){1|C<3>,2|H<1>}	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Fe)(CC[6]O){1|H<1>,3|C<3>}	123.1580	0.000	1	123.1580	0.000	1	123.1580	0.000	1	123.7007	1.217	3	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[5]-3:H-1:	N[6]-3:C[6]-3:C-3:	N[5]-3:N[5]-3:C-3:	C(C[6]C[6]N[6])(C[5]N[5]2)(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[5]H)	C[5](N[5]C[6a]C[5])(N[5]C[5]Fe)(CC[6]H)	C(C[6]C[6]N[6])(C[5]N[5]2)(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[5]H){1|C<3>,2|H<1>}	C[5](N[5]C[6a]C[5])(N[5]C[5]Fe)(CC[6]H){2|C<3>,2|H<1>}	122.9740	0.000	1	122.9740	0.000	1	123.9720	1.992	2	123.7007	1.217	3	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[5]-3:H-1:	N[6]-3:C[6]-3:C-3:	N[5]-3:N[5]-3:C-3:	C(C[6]C[6]N[6])(C[5]N[5]2)(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC[5]H)	C[5](N[5]C[6a]C[5])(N[5]C[5]Ru)(CC[6]H)	C(C[6]C[6]N[6])(C[5]N[5]2)(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC[5]H){1|C<3>,2|H<1>}	C[5](N[5]C[6a]C[5])(N[5]C[5]Ru)(CC[6]H){2|C<3>,2|H<1>}	124.9700	0.000	1	124.9700	0.000	1	123.9720	1.992	2	123.7007	1.217	3	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:1:	4:3:3:	4:3:3:	C[5]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:C-3:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(C[6]C[6]2)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC[5]H)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6]H)	C(C[5]C[5]2)(C[6]C[6]2)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC[5]H){1|C<4>,1|O<1>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6]H){1|C<4>,1|O<2>}	124.4460	0.000	1	124.4460	0.000	1	124.4460	0.000	1	124.4460	0.000	1	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:1:	4:4:3:	3:3:3:	C[5]-3:C[6]-3:H-1:	C[6]-4:C[6]-4:C-3:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)2(CC[5]H)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CC[6]H)	C(C[5]C[5]2)(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)2(CC[5]H){1|C<4>,4|H<1>}	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CC[6]H){2|C<3>}	126.9990	0.000	1	126.9990	0.000	1	126.9990	0.000	1	126.9990	0.000	1	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:2:	2:2:3:	2:2:3:	C[5]-3:C[6]-3:C-2:	C[6]-2:C[6]-2:C-3:	C[5]-2:C[5]-2:C-3:	C(C[5]C[5]2)(C[6]C[6]2)(CN)	C[6](C[6]C[6])2(CC[5]C)	C[5](C[5]C[5])(C[5]O[5])(CC[6]C)	C(C[5]C[5]2)(C[6]C[6]2)(CN)	C[6](C[6]C[6])2(CC[5]C){1|C<3>}	C[5](C[5]C[5])(C[5]O[5])(CC[6]C)	111.7685	0.473	2	111.7685	0.224	2	111.7685	0.224	2	111.7685	0.224	2	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:2:	3:3:3:	3:2:3:	C[5]-3:C[6]-3:S-2:	N[6]-3:C[6]-3:C-3:	N[5]-3:S[5]-2:C-3:	C(C[5]N[5]S[5])(C[6]C[6]N[6])(SC)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC[5]S)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]S)	C(C[5]N[5]S[5])(C[6]C[6]N[6])(SC)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC[5]S){1|H<1>,2|C<3>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]S){2|C<3>}	122.3350	0.000	1	122.3350	0.000	1	122.3350	0.000	1	123.5985	3.193	2	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:2:	3:3:3:	3:2:3:	C[6]-3:C[5]-3:C-2:	C[6,6a]-3:C[6]-3:C-3:	N[5]-3:S[5]-2:C-3:	C(C[6]C[6,6a]C[6])(C[5]N[5]S[5])(CN)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CC[5]C)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]C)	C(C[6]C[6,6a]C[6])(C[5]N[5]S[5])(CN)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CC[5]C){1|N<3>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]C){2|C<3>}	124.8620	0.000	1	124.8620	0.000	1	124.8620	0.000	1	123.5985	3.193	2	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:2:	4:3:3:	4:3:3:	C[5]-3:C[6]-3:O-2:	C[6]-4:C[6]-3:C-3:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(C[6]C[6]2)(OC)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC[5]O)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6]O)	C(C[5]C[5]2)(C[6]C[6]2)(OC)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC[5]O){1|C<4>,1|O<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6]O){4|H<1>}	123.4600	0.000	1	123.4600	0.000	1	123.4600	0.000	1	123.4600	0.000	1	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5]-3:C[6]-3:	C-3:C[6]-3:C[6]-2:	C-3:C[5]-3:N[5]-2:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6]C[6]2)	C[6](CC[5a]C[5])(C[6]C[6]H)(C[6]C[6])	C[5](CC[5a]C[6])(C[5]C[5]H)(N[5]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6]C[6]2)	C[6](CC[5a]C[5])(C[6]C[6]H)(C[6]C[6]){1|C<3>,2|H<1>}	C[5](CC[5a]C[6])(C[5]C[5]H)(N[5]C[5]){1|C<3>,1|H<1>}	117.5260	0.000	1	117.5260	0.000	1	115.7040	6.639	2	115.7040	6.639	2	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5]-3:C[6]-3:	C-3:C[6]-3:C[6]-2:	C-3:C[5]-3:N[5]-2:	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5])(C[6]C[6]2)	C[6](CC[5a]C[5])(C[6]C[6]H)(C[6]C[6])	C[5](CC[5a]C[6])(C[5]C[5]H)(N[5]C[5])	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5])(C[6]C[6]2)	C[6](CC[5a]C[5])(C[6]C[6]H)(C[6]C[6]){1|C<3>,2|H<1>}	C[5](CC[5a]C[6])(C[5]C[5]H)(N[5]C[5]){1|C<3>,1|H<1>}	113.8820	0.000	1	113.8820	0.000	1	115.7040	6.639	2	115.7040	6.639	2	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:3:	3:3:3:	2:2:3:	C-3:C[5]-3:C[6]-3:	C[6]-3:C[6]-3:C-3:	S[5]-2:S[5]-2:C-3:	C(CC[5]C[6])(C[5]S[5]2)(C[6]C[6]2)	C[6](C[6]C[6]H)2(CC[5]C)	C[5](S[5]C[5])2(CC[6]C)	C(CC[5]C[6])(C[5]S[5]2)(C[6]C[6]2)	C[6](C[6]C[6]H)2(CC[5]C){1|N<3>,2|H<1>}	C[5](S[5]C[5])2(CC[6]C){2|C<4>}	126.0715	0.416	2	126.0715	0.173	2	126.0715	0.173	2	123.7535	7.270	4	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:3:	3:3:3:	2:2:3:	C[6]-3:C[6]-3:C[5]-3:	N[6]-3:C-3:C[6]-3:	S[5]-2:S[5]-2:C-3:	C(C[6]C[6]N[6])2(C[5]S[5]2)	C[6](N[6]C[6]Re)(CC[5]C[6])(C[6]C[6]H)	C[5](S[5]C[5])2(CC[6]2)	C(C[6]C[6]N[6])2(C[5]S[5]2)	C[6](N[6]C[6]Re)(CC[5]C[6])(C[6]C[6]H){1|C<3>,2|H<1>}	C[5](S[5]C[5])2(CC[6]2){2|S<2>}	121.4355	0.381	2	121.4355	0.145	2	121.4355	0.145	2	123.7535	7.270	4	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:3:	3:3:3:	3:3:2:	C[5]-3:C[5]-3:C[6]-3:	C[6]-3:C[6]-3:C-3:	C-3:C[5]-3:N[5]-2:	C(C[5]C[5]N[5])2(C[6]C[6]2)	C[6](C[6]C[6]H)2(CC[5]2)	C[5](CC[5]C[6])(C[5]C[5]H)(N[5]C[5])	C(C[5]C[5]N[5])2(C[6]C[6]2)	C[6](C[6]C[6]H)2(CC[5]2){1|N<3>,2|H<1>}	C[5](CC[5]C[6])(C[5]C[5]H)(N[5]C[5]){1|C<3>,1|H<1>}	116.8392	0.430	4	116.8392	0.185	4	116.8392	0.185	4	117.9317	3.432	10	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:3:	3:3:3:	3:3:2:	C[5a]-3:C[5]-3:C[6]-3:	C-3:C[6]-3:C[6]-3:	C-3:C[5]-3:N[5]-2:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6]C[6]2)	C[6](CC[5a]C[5])(C[6]C[6]H)2	C[5](CC[5a]C[6])(C[5]C[5]H)(N[5]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6]C[6]2)	C[6](CC[5a]C[5])(C[6]C[6]H)2{1|C<3>,1|H<1>}	C[5](CC[5a]C[6])(C[5]C[5]H)(N[5]C[5]){1|C<3>,1|H<1>}	118.6640	0.000	1	118.6600	4.475	6	118.6600	4.475	6	117.9317	3.432	10	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:3:	3:3:3:	3:3:2:	C[5a]-3:C[5]-3:C[6]-3:	C-3:C[6]-3:C[6]-3:	C-3:C[5]-3:N[5]-2:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6]C[6]2)	C[6](CC[5a]C[5])(C[6]C[6]H)2	C[5](CC[5a]C[6])(C[5]C[5]H)(N[5]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6]C[6]2)	C[6](CC[5a]C[5])(C[6]C[6]H)2{1|C<3>,2|C<4>}	C[5](CC[5a]C[6])(C[5]C[5]H)(N[5]C[5]){1|C<3>,1|H<1>}	121.2475	0.083	2	118.6600	4.475	6	118.6600	4.475	6	117.9317	3.432	10	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:3:	3:3:3:	3:3:2:	C[5a]-3:C[5]-3:C[6]-3:	C-3:C[6]-3:C[6]-3:	C-3:C[5]-3:N[5]-2:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6]C[6]2)	C[6](CC[5a]C[5])(C[6]C[6]H)2	C[5](CC[5a]C[6])(C[5]C[5]H)(N[5]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6]C[6]2)	C[6](CC[5a]C[5])(C[6]C[6]H)2{1|N<3>,2|H<1>}	C[5](CC[5a]C[6])(C[5]C[5]H)(N[5]C[5]){1|C<3>,1|H<1>}	116.9337	0.140	3	118.6600	4.475	6	118.6600	4.475	6	117.9317	3.432	10	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[5]-3:C[6a]-3:C[6]-3:	C-3:C[6]-3:C[6]-3:	C[5,6a]-3:C[5,6a]-3:C-3:	C(C[5]C[5,6a]2)(C[6a]C[6a]2)(C[6]C[6]2)	C[6](CC[6a]C[5])(C[6]C[6]H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]C[6])	C(C[5]C[5,6a]2)(C[6a]C[6a]2)(C[6]C[6]2)	C[6](CC[6a]C[5])(C[6]C[6]H)2{1|C<3>,1|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]C[6]){2|H<1>,4|C<3>}	121.7730	0.000	1	121.7730	0.000	1	121.7730	0.000	1	121.7730	0.000	1	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:4:	3:3:3:	3:2:3:	C[5]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-3:	N[5]-3:S[5]-2:C-3:	C(C[5]N[5]S[5])(C[6]C[6]N[6])(CC[6a]HH)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC[5]C)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]C)	C(C[5]N[5]S[5])(C[6]C[6]N[6])(CC[6a]HH)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC[5]C){1|H<1>,2|C<3>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]C){2|C<3>}	124.0155	0.542	2	124.0155	0.294	2	124.0155	0.294	2	124.0155	0.294	2	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:3:4:	4:3:3:	3:3:3:	C[6]-3:C[5]-3:C-4:	C[3,4,4,6]-4:C[6]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C(C[6]C[3,4,4,6]C[6])(C[5]C[5,6a]C[5])(CCHH)	C[6](C[3,4,4,6]C[4,4,3x6]H[3,3,4]2)(C[6]C[6]H)(CC[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]C)	C(C[6]C[3,4,4,6]C[6])(C[5]C[5,6a]C[5])(CCHH)	C[6](C[3,4,4,6]C[4,4,3x6]H[3,3,4]2)(C[6]C[6]H)(CC[5]C){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]C){1|C<4>,1|H<1>,2|C<3>}	119.7230	0.000	1	119.7230	0.000	1	119.7230	0.000	1	119.7230	0.000	1	121.5931	26.465	38	121.5931	26.465	38
930	762	818	0:SP2_SP2_SP2	C	C[6]	C[5]	3:4:3:	3:2:3:	2:2:3:	C[6]-3:P-4:C[5]-3:	C[6]-3:S[6]-2:C-3:	S[5]-2:S[5]-2:C-3:	C(C[6]C[6]S[6])(PC[6a]2Mo)(C[5]S[5]2)	C[6](C[6]S[6]P)(S[6]C[6])(CC[5]P)	C[5](S[5]C[5])2(CC[6]P)	C(C[6]C[6]S[6])(PC[6a]2Mo)(C[5]S[5]2)	C[6](C[6]S[6]P)(S[6]C[6])(CC[5]P){1|C<3>,1|C<4>}	C[5](S[5]C[5])2(CC[6]P){2|C<4>}	117.5630	1.462	2	117.5630	2.138	2	117.5630	2.138	2	117.5630	2.138	2	121.5931	26.465	38	121.5931	26.465	38
930	762	830	0:SP2_SP-NON_SP2	C	C[6]	F	3:3:1:	3:3:3:	3:	C[6]-3:C-3:F-1:	C[6,6a]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6,6a]N[6])(COO)(F)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]H)(CCF)	F(CC[6]C)	C(C[6]C[6,6a]N[6])(COO)(F)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]H)(CCF){1|H<1>,4|C<3>}	F(CC[6]C)	127.9760	0.000	1	127.9760	0.000	1	127.9760	0.000	1	127.9760	0.000	1	119.3280	18.035	6	119.3280	18.035	6
930	762	830	0:SP2_SP-NON_SP2	C	C[6]	F	3:3:1:	3:4:3:	3:	C[6]-3:C[6a]-3:F-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(F)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(CC[6a]F)	F(CC[6a]C[6])	C(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(F)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(CC[6a]F){3|C<3>,3|H<1>}	F(CC[6a]C[6])	117.5890	0.000	1	117.5890	0.000	1	117.5890	0.000	1	117.5890	0.000	1	119.3280	18.035	6	119.3280	18.035	6
930	762	830	0:SP2_SP-NON_SP2	C	C[6]	F	3:3:1:	4:4:3:	3:	C[6]-3:C[6a]-3:F-1:	C[6,6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(F)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CC[6a]F)	F(CC[6a]C[6])	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(F)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CC[6a]F){1|C<3>,1|S<4>,2|C<4>,2|H<1>}	F(CC[6a]C[6])	117.6008	0.379	4	117.6008	0.144	4	117.6008	0.144	4	117.6008	0.144	4	119.3280	18.035	6	119.3280	18.035	6
930	762	849	0:SP2_SP2_SP3	C	C[6]	P[6]	3:3:4:	2:3:3:	3:2:2:1:	C[6]-3:C[6a]-3:P[6]-4:	O[6]-2:C-3:C[6]-3:	C-3:O[6]-2:O[6]-2:O-1:	C(C[6]C[6]O[6])(C[6a]C[6a]2)(P[6]O[6]2O)	C[6](O[6]C[6,6a])(CC[6a]P[6])(C[6]C[6]H)	P[6](CC[6a]C[6])(O[6]C[6])2(O)	C(C[6]C[6]O[6])(C[6a]C[6a]2)(P[6]O[6]2O)	C[6](O[6]C[6,6a])(CC[6a]P[6])(C[6]C[6]H){1|H<1>,2|C<3>}	P[6](CC[6a]C[6])(O[6]C[6])2(O){1|C<4>,4|H<1>}	121.6047	0.987	3	121.6047	0.974	3	121.6047	0.974	3	121.6047	0.974	3	122.9212	25.819	15	122.9212	25.819	15
930	762	849	0:SP2_SP2_SP3	C	C[6]	P[6]	3:3:4:	2:4:3:	3:2:2:1:	C[6]-3:C[6a]-3:P[6]-4:	S[6]-2:C[6]-4:C-3:	C-3:O[6]-2:O[6]-2:O-1:	C(C[6]C[6]S[6])(C[6a]C[6a]2)(P[6]O[6]2O)	C[6](S[6]C[6,6a])(C[6]C[6]HH)(CC[6a]P[6])	P[6](CC[6a]C[6])(O[6]C[6])2(O)	C(C[6]C[6]S[6])(C[6a]C[6a]2)(P[6]O[6]2O)	C[6](S[6]C[6,6a])(C[6]C[6]HH)(CC[6a]P[6]){1|H<1>,1|O<2>,2|C<3>}	P[6](CC[6a]C[6])(O[6]C[6])2(O){1|C<4>,4|H<1>}	122.3033	0.775	3	122.3033	0.601	3	122.3033	0.601	3	122.3033	0.601	3	122.9212	25.819	15	122.9212	25.819	15
930	762	849	0:SP2_SP2_SP3	C	C[6]	P[6]	3:3:4:	3:4:3:	3:2:2:1:	C[6]-3:C[6a]-3:P[6]-4:	N[6]-3:C[6]-4:C-3:	C-3:O[6]-2:O[6]-2:O-1:	C(C[6]C[6]N[6])(C[6a]C[6a]2)(P[6]O[6]2O)	C[6](N[6]C[6,6a]S)(C[6]C[6]HH)(CC[6a]P[6])	P[6](CC[6a]C[6])(O[6]C[6])2(O)	C(C[6]C[6]N[6])(C[6a]C[6a]2)(P[6]O[6]2O)	C[6](N[6]C[6,6a]S)(C[6]C[6]HH)(CC[6a]P[6]){1|C<4>,1|O<2>,2|C<3>}	P[6](CC[6a]C[6])(O[6]C[6])2(O){1|C<4>,4|H<1>}	118.4920	0.303	2	118.4920	0.092	2	118.4920	0.092	2	118.4920	0.092	2	122.9212	25.819	15	122.9212	25.819	15
930	762	849	0:SP2_SP2_SP3	C	C[6]	P[6]	3:4:1:	3:4:3:	2:2:3:1:	C[6]-3:P[6]-4:H-1:	C[5a,6]-3:C[6]-4:C-3:	O[6]-2:O[6]-2:C-3:O-1:	C(C[6]C[5a,6]C[6])(P[6]O[6]2O)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]O[6]CC)(CP[6]H)	P[6](O[6]C[6])2(CC[6]H)(O)	C(C[6]C[5a,6]C[6])(P[6]O[6]2O)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]O[6]CC)(CP[6]H){1|N<3>,3|C<3>}	P[6](O[6]C[6])2(CC[6]H)(O){1|C<4>,4|H<1>}	134.9470	0.000	1	134.9470	0.000	1	134.9470	0.000	1	134.8285	0.028	2	122.9212	25.819	15	122.9212	25.819	15
930	762	849	0:SP2_SP2_SP3	C	C[6]	P[6]	3:4:1:	3:4:3:	2:2:3:1:	C[6]-3:P[6]-4:H-1:	C[6,6a]-3:C[6]-4:C-3:	O[6]-2:O[6]-2:C-3:O-1:	C(C[6]C[6,6a]C[6])(P[6]O[6]2O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CC)(CP[6]H)	P[6](O[6]C[6])2(CC[6]H)(O)	C(C[6]C[6,6a]C[6])(P[6]O[6]2O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CC)(CP[6]H){1|H<1>,3|C<3>}	P[6](O[6]C[6])2(CC[6]H)(O){1|C<4>,4|H<1>}	134.7100	0.000	1	134.7100	0.000	1	134.7100	0.000	1	134.8285	0.028	2	122.9212	25.819	15	122.9212	25.819	15
930	762	849	0:SP2_SP2_SP3	C	C[6]	P[6]	3:4:4:	2:4:3:	2:2:3:1:	C[6]-3:P[6]-4:C-4:	O[6]-2:C[6]-4:C-3:	O[6]-2:O[6]-2:C-3:O-1:	C(C[6]C[6]O[6])(P[6]O[6]2O)(CH3)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CP[6]C)	P[6](O[6]C[6])2(CC[6]C)(O)	C(C[6]C[6]O[6])(P[6]O[6]2O)(CH3)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CP[6]C){1|H<1>,1|O<2>,2|C<3>}	P[6](O[6]C[6])2(CC[6]C)(O){1|C<4>,4|H<1>}	120.7560	0.000	1	120.7560	0.000	1	120.7560	0.000	1	121.7660	2.040	2	122.9212	25.819	15	122.9212	25.819	15
930	762	849	0:SP2_SP2_SP3	C	C[6]	P[6]	3:4:4:	2:4:3:	2:2:3:1:	C[6]-3:P[6]-4:C-4:	S[6]-2:C[6]-4:C-3:	O[6]-2:O[6]-2:C-3:O-1:	C(C[6]C[6]S[6])(P[6]O[6]2O)(CH3)	C[6](S[6]C[6,6a])(C[6]C[6]HH)(CP[6]C)	P[6](O[6]C[6])2(CC[6]C)(O)	C(C[6]C[6]S[6])(P[6]O[6]2O)(CH3)	C[6](S[6]C[6,6a])(C[6]C[6]HH)(CP[6]C){1|H<1>,1|O<2>,2|C<3>}	P[6](O[6]C[6])2(CC[6]C)(O){1|C<4>,4|H<1>}	122.7760	0.000	1	122.7760	0.000	1	122.7760	0.000	1	121.7660	2.040	2	122.9212	25.819	15	122.9212	25.819	15
930	762	849	0:SP2_SP2_SP3	C	C[6]	P[6]	4:3:3:	4:3:3:	2:2:3:1:	P[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:C-3:	O[6]-2:O[6]-2:C-3:O-1:	C(P[6]O[6]2O)(C[6]C[6]2)(CC[6a]H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(CP[6]C)	P[6](O[6]C[6])2(CC[6]C)(O)	C(P[6]O[6]2O)(C[6]C[6]2)(CC[6a]H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(CP[6]C){1|C<4>,4|H<1>}	P[6](O[6]C[6])2(CC[6]C)(O){1|C<4>,4|H<1>}	118.3460	0.000	1	118.3460	0.000	1	118.3460	0.000	1	118.3460	0.000	1	122.9212	25.819	15	122.9212	25.819	15
930	762	849	0:SP2_SP2_SP3	C	C[6]	P[6]	4:3:3:	4:4:3:	2:2:3:1:	P[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-3:	O[6]-2:O[6]-2:C-3:O-1:	C(P[6]O[6]2O)(C[6]C[6]2)(CC[5]C)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CP[6]C)	P[6](O[6]C[6])2(CC[6]C)(O)	C(P[6]O[6]2O)(C[6]C[6]2)(CC[5]C)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CP[6]C){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	P[6](O[6]C[6])2(CC[6]C)(O){1|C<4>,4|H<1>}	121.1390	0.000	1	121.1390	0.000	1	121.1390	0.000	1	121.1390	0.000	1	122.9212	25.819	15	122.9212	25.819	15
930	762	849	0:SP2_SP2_SP3	C	C[6]	P[6]	4:4:3:	4:4:3:	2:2:3:1:	C[6]-4:P[6]-4:C[6]-3:	C[6]-4:C[6]-4:C-3:	O[6]-2:O[6]-2:C-3:O-1:	C(C[6]C[6,6a]C[6]H)(P[6]O[6]2O)(C[6]C[6]2)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(CC[6]P[6])	P[6](O[6]C[6])2(CC[6]2)(O)	C(C[6]C[6,6a]C[6]H)(P[6]O[6]2O)(C[6]C[6]2)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(CC[6]P[6]){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	P[6](O[6]C[6])2(CC[6]2)(O){1|C<4>,4|H<1>}	122.4360	0.000	1	122.4360	0.000	1	122.4360	0.000	1	122.4360	0.000	1	122.9212	25.819	15	122.9212	25.819	15
930	762	854	0:SP2_SP2_SP3	C	C[6]	N[6]	3:4:1:	4:2:3:	4:4:3:4:	C[6]-3:N[6]-4:H-1:	C[6]-4:O[6]-2:C-3:	C[6]-4:C[6]-4:C-3:C-4:	C(C[6]C[6]O[6])(N[6]C[6]2C)(H)	C[6](C[6]O[6]HH)(O[6]C[6])(CN[6]H)	N[6](C[6]C[6]HH)2(CC[6]H)(CCHH)	C(C[6]C[6]O[6])(N[6]C[6]2C)(H)	C[6](C[6]O[6]HH)(O[6]C[6])(CN[6]H){1|O<2>,2|C<4>}	N[6](C[6]C[6]HH)2(CC[6]H)(CCHH){1|C<4>,4|H<1>}	124.8430	0.000	1	124.8430	0.000	1	124.8430	0.000	1	124.8430	0.000	1	124.8430	0.000	1	124.8430	0.000	1
930	762	856	0:SP2_SP2_SP2	C	C[6]	N[6]	3:3:1:	2:3:3:	4:4:3:	C[6]-3:N[6]-3:H-1:	O[6]-2:C[6]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]O[6])(N[6]C[6]2)(H)	C[6](O[6]C[6,6a])(C[6]O[6]O)(CN[6]H)	N[6](C[6]C[6]HH)2(CC[6]H)	C(C[6]C[6]O[6])(N[6]C[6]2)(H)	C[6](O[6]C[6,6a])(C[6]O[6]O)(CN[6]H){2|C<3>}	N[6](C[6]C[6]HH)2(CC[6]H){1|C<4>,4|H<1>}	132.3630	0.000	1	132.3630	0.000	1	132.3630	0.000	1	132.3630	0.000	1	119.8566	23.041	9	119.8566	23.041	9
930	762	856	0:SP2_SP2_SP2	C	C[6]	N[6]	3:3:1:	3:2:3:	4:4:3:	C[6]-3:N[6]-3:O-1:	C[6]-3:N[6]-2:C-3:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]N[6])(N[6]C[6]2)(O)	C[6](C[6]C[6]H)(N[6]N[6])(CN[6]O)	N[6](C[6]C[6]HH)2(CC[6]O)	C(C[6]C[6]N[6])(N[6]C[6]2)(O)	C[6](C[6]C[6]H)(N[6]N[6])(CN[6]O){1|C<3>,1|C<4>,1|H<1>}	N[6](C[6]C[6]HH)2(CC[6]O){1|N<4>,4|H<1>}	117.9640	0.000	1	117.9640	0.000	1	117.9640	0.000	1	117.9640	0.000	1	119.8566	23.041	9	119.8566	23.041	9
930	762	856	0:SP2_SP2_SP2	C	C[6]	N[6]	3:3:1:	3:3:3:	4:4:3:	C[6]-3:N[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(N[6]C[6]2)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN[6]O)	N[6](C[6]C[6]CH)2(CC[6]O)	C(C[6]C[6]2)(N[6]C[6]2)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN[6]O){1|C<3>,1|C<4>,1|H<1>}	N[6](C[6]C[6]CH)2(CC[6]O){1|C<4>,4|H<1>}	117.8710	0.000	1	117.8710	0.000	1	118.6135	0.303	4	118.6135	0.303	4	119.8566	23.041	9	119.8566	23.041	9
930	762	856	0:SP2_SP2_SP2	C	C[6]	N[6]	3:3:1:	3:3:3:	4:4:3:	C[6]-3:N[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(N[6]C[6]2)(O)	C[6](C[6]C[6]H)2(CN[6]O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6]O)	C(C[6]C[6]2)(N[6]C[6]2)(O)	C[6](C[6]C[6]H)2(CN[6]O){1|N<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6]O){1|C<4>,4|H<1>}	119.0450	0.000	1	119.0450	0.000	1	118.6135	0.303	4	118.6135	0.303	4	119.8566	23.041	9	119.8566	23.041	9
930	762	856	0:SP2_SP2_SP2	C	C[6]	N[6]	3:3:1:	3:3:3:	4:4:3:	C[6]-3:N[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(N[6]C[6]2)(O)	C[6](C[6]C[6]H)2(CN[6]O)	N[6](C[6]C[6]HH)2(CC[6]O)	C(C[6]C[6]2)(N[6]C[6]2)(O)	C[6](C[6]C[6]H)2(CN[6]O){1|N<3>,2|H<1>}	N[6](C[6]C[6]HH)2(CC[6]O){1|N<3>,4|H<1>}	118.7690	0.349	2	118.7690	0.122	2	118.6135	0.303	4	118.6135	0.303	4	119.8566	23.041	9	119.8566	23.041	9
930	762	856	0:SP2_SP2_SP2	C	C[6]	N[6]	3:3:1:	4:3:3:	4:4:3:	C[6]-3:N[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(N[6]C[6]2)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CN[6]O)	N[6](C[6]C[6]HH)2(CC[6]O)	C(C[6]C[6]2)(N[6]C[6]2)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CN[6]O){1|O<2>,2|H<1>,3|C<3>}	N[6](C[6]C[6]HH)2(CC[6]O){1|C<4>,4|H<1>}	119.9530	0.000	1	119.9530	0.000	1	119.9530	0.000	1	119.9530	0.000	1	119.8566	23.041	9	119.8566	23.041	9
930	762	856	0:SP2_SP2_SP2	C	C[6]	N[6]	3:3:3:	3:4:3:	4:4:3:	C[6]-3:N[6]-3:C-3:	C[6]-3:C[6]-4:C-3:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(N[6]C[6]2)(CCH)	C[6](C[6]C[6,6a]C)(C[6]C[6]HH)(CN[6]C)	N[6](C[6]C[6]HH)2(CC[6]C)	C(C[6]C[6]2)(N[6]C[6]2)(CCH)	C[6](C[6]C[6,6a]C)(C[6]C[6]HH)(CN[6]C){2|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(CC[6]C){1|C<4>,4|H<1>}	117.6100	0.000	1	117.6100	0.000	1	116.9875	0.775	2	116.9875	0.775	2	119.8566	23.041	9	119.8566	23.041	9
930	762	856	0:SP2_SP2_SP2	C	C[6]	N[6]	3:3:3:	3:4:3:	4:4:3:	C[6]-3:N[6]-3:C-3:	C[6]-3:C[6]-4:C-3:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(N[6]C[6]2)(CCH)	C[6](C[6]C[6,6a]C[6])(C[6]S[6]HH)(CN[6]C)	N[6](C[6]C[6]HH)2(CC[6]C)	C(C[6]C[6]2)(N[6]C[6]2)(CCH)	C[6](C[6]C[6,6a]C[6])(C[6]S[6]HH)(CN[6]C){1|C<4>,1|H<1>,3|C<3>}	N[6](C[6]C[6]HH)2(CC[6]C){1|C<4>,4|H<1>}	116.3650	0.000	1	116.3650	0.000	1	116.9875	0.775	2	116.9875	0.775	2	119.8566	23.041	9	119.8566	23.041	9
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:1:1:	4:3:3:	3:	C[6,6]-3:H-1:O-1:	C[5,3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[5,3x6]C[6,6])(H)(O)	C[6,6](C[5,3x6]C[5,6,6]C[6,6]O[5])(C[6,6]C[3x6]H)(CHO)	O(CC[6,6]H)	C(C[6,6]C[5,3x6]C[6,6])(H)(O)	C[6,6](C[5,3x6]C[5,6,6]C[6,6]O[5])(C[6,6]C[3x6]H)(CHO){2|C<3>,4|C<4>}	O(CC[6,6]H)	125.0530	0.000	1	125.0530	0.000	1	125.0530	0.000	1	118.8816	14.895	5	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:1:1:	4:3:3:	3:	C[6,6]-3:O-1:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(O)2	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(O)2	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO){1|C<4>,4|C<3>}	O(CC[6,6]O)	116.0445	0.508	2	117.3388	3.990	4	117.3388	3.990	4	118.8816	14.895	5	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:1:1:	4:3:3:	3:	C[6,6]-3:O-1:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(O)2	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(O)2	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO){1|H<1>,4|C<3>}	O(CC[6,6]O)	118.6330	2.239	2	117.3388	3.990	4	117.3388	3.990	4	118.8816	14.895	5	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	3:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-3:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[3x6]2)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[3x6]2)(C[6,6]C[3x6]C)(COO){1|C<1>,2|C<2>,2|C<3>}	O(CC[6,6]O)	124.8440	0.000	1	123.5280	3.464	2	123.5280	3.464	2	122.8757	1.884	4	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	3:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-3:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[3x6]2)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[3x6]2)(C[6,6]C[3x6]C)(COO){1|Cl<1>,2|C<2>,2|C<3>}	O(CC[6,6]O)	122.2120	0.000	1	123.5280	3.464	2	123.5280	3.464	2	122.8757	1.884	4	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	3:3:3:	3:	C[6,6]-3:O-2:O-1:	P[3x6]-3:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[6,6]P[3x6])(OC)(O)	C[6,6](P[3x6]C[5,6,6]2)(C[6,6]P[3x6]C)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]P[3x6])(OC)(O)	C[6,6](P[3x6]C[5,6,6]2)(C[6,6]P[3x6]C)(COO){1|N<3>,1|S<2>,2|C<3>}	O(CC[6,6]O)	122.2235	0.697	2	122.2235	0.485	2	122.2235	0.485	2	122.8757	1.884	4	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	B[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]B[3x6]C[6,6])(OC)(O)	C[6,6](B[3x6]C[6,6]2N[6])(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)	C(C[6,6]B[3x6]C[6,6])(OC)(O)	C[6,6](B[3x6]C[6,6]2N[6])(C[6,6]C[3x6]C)(COO){3|H<1>,4|C<3>}	O(CC[6,6]O)	124.3870	0.000	1	124.3870	0.000	1	124.3870	0.000	1	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[5,6,6]-3:C-3:	C-3:	C(C[6,6]C[5,6,6]C[3x6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]C[3x6]H)(C[5,6,6]C[5,3x6]C[5])(COO)	O(CC[6,6]O)	C(C[6,6]C[5,6,6]C[3x6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]C[3x6]H)(C[5,6,6]C[5,3x6]C[5])(COO){1|C<2>,1|C<4>,1|O<1>,1|O<2>,3|C<3>}	O(CC[6,6]O)	122.9780	0.000	1	122.9780	0.000	1	122.9780	0.000	1	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[3x6]2C)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[3x6]2C)(C[6,6]C[3x6]C)(COO){2|C<2>,2|C<3>}	O(CC[6,6]O)	123.0810	0.000	1	123.0810	0.000	1	123.6407	0.886	42	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[3x6]2Cl)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[3x6]2Cl)(C[6,6]C[3x6]C)(COO){2|C<2>,2|C<3>}	O(CC[6,6]O)	123.6170	0.000	1	123.6170	0.000	1	123.6407	0.886	42	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]H)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]H)(COO){3|C<4>,4|H<1>}	O(CC[6,6]O)	124.1980	0.000	1	124.1980	0.000	1	123.6407	0.886	42	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]H)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]H)(COO){1|O<2>,3|C<4>,3|H<1>}	O(CC[6,6]O)	124.3640	0.000	1	124.3640	0.000	1	123.6407	0.886	42	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[5,6,6]O[6,6]H)(C[6,6]C[3x6]H)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[5,6,6]O[6,6]H)(C[6,6]C[3x6]H)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[6,6]O)	123.7913	0.527	4	123.7913	0.278	4	123.6407	0.886	42	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[5a,6,6]C[6,6]H)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[5a,6,6]C[6,6]H)(C[6,6]C[3x6]C)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[6,6]O)	122.4260	0.590	4	122.4260	0.348	4	123.6407	0.886	42	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2C)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2C)(C[6,6]C[3x6]C)(COO){1|H<1>,4|C<3>}	O(CC[6,6]O)	123.1260	0.130	2	123.1260	0.017	2	123.6407	0.886	42	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2C[5])(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2C[5])(C[6,6]C[3x6]C)(COO){1|Fe<10>,1|H<1>,2|C<4>,4|C<3>}	O(CC[6,6]O)	124.9013	0.850	3	124.9013	0.723	3	123.6407	0.886	42	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO){1|C<4>,4|C<3>}	O(CC[6,6]O)	123.9595	0.921	2	123.2659	0.669	7	123.6407	0.886	42	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO){1|H<1>,4|C<3>}	O(CC[6,6]O)	122.7447	0.637	3	123.2659	0.669	7	123.6407	0.886	42	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO){1|Pd<4>,4|C<3>}	O(CC[6,6]O)	123.8830	0.000	1	123.2659	0.669	7	123.6407	0.886	42	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO){5|C<3>}	O(CC[6,6]O)	122.8250	0.000	1	123.2659	0.669	7	123.6407	0.886	42	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]S)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]S)(COO){1|H<1>,4|C<3>}	O(CC[6,6]O)	122.8310	0.000	1	122.8310	0.000	1	123.6407	0.886	42	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2Pd)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2Pd)(C[6,6]C[3x6]C)(COO){1|H<1>,4|C<3>}	O(CC[6,6]O)	124.8410	0.000	1	124.8410	0.000	1	123.6407	0.886	42	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]C)(COO){2|H<1>,3|C<3>}	O(CC[6,6]O)	123.6876	0.925	5	123.6876	0.856	5	123.6407	0.886	42	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[4x6]H)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[4x6]H)(COO){1|C<3>,2|C<4>,4|H<1>}	O(CC[6,6]O)	125.5640	0.000	1	125.5640	0.000	1	123.6407	0.886	42	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]B[3x6]C)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]B[3x6]C)(COO){1|N<3>,2|C<3>,2|H<1>}	O(CC[6,6]O)	124.5290	0.000	1	124.5290	0.000	1	123.6407	0.886	42	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]C)(COO){1|C<3>,1|O<1>,1|P<4>,2|H<1>}	O(CC[6,6]O)	123.5160	0.000	1	123.5160	0.000	1	123.6407	0.886	42	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]H)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]H)(COO){1|C<3>,2|C<4>,4|H<1>}	O(CC[6,6]O)	124.1760	0.000	1	124.1760	0.000	1	123.6407	0.886	42	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]P[3x6]C)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]P[3x6]C)(COO){1|Pd<4>,1|C<4>,3|C<3>}	O(CC[6,6]O)	124.7820	0.000	1	124.7820	0.000	1	123.6407	0.886	42	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]O[6,6]H)(C[6,6]C[3x6]H)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]O[6,6]H)(C[6,6]C[3x6]H)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6,6]O)	123.8335	0.574	4	123.8335	0.330	4	123.6407	0.886	42	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]P[6,6]H)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]P[6,6]H)(C[6,6]C[3x6]C)(COO){1|C<4>,1|W<6>,2|C<3>,2|H<1>}	O(CC[6,6]O)	122.6820	0.000	1	122.6820	0.000	1	123.6407	0.886	42	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(OH)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6])(OH)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO){1|C<4>,4|C<3>}	O(CC[6,6]O)	122.2690	0.000	1	122.2690	0.000	1	123.6407	0.886	42	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	C[5,4x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[5,4x6]C[6,6])(OC)(O)	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(COO)	O(CC[6,6]O)	C(C[6,6]C[5,4x6]C[6,6])(OC)(O)	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(COO){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	O(CC[6,6]O)	124.5940	0.000	1	124.5940	0.000	1	124.5940	0.000	1	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:	C[6,6]-3:O-2:O-1:	P[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[6,6]P[3x6])(OC)(O)	C[6,6](P[3x6]C[6,6]2Pd)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]P[3x6])(OC)(O)	C[6,6](P[3x6]C[6,6]2Pd)(C[6,6]C[3x6]C)(COO){1|H<1>,1|P<4>,3|C<3>}	O(CC[6,6]O)	124.9410	0.000	1	124.9410	0.000	1	124.9410	0.000	1	123.6915	0.885	46	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:3:1:	4:3:3:	3:	C[6,6]-3:C-3:O-1:	C[4x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[4x6]C[6,6])(CCC)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]C)(CCO)	O(CC[6,6]C)	C(C[6,6]C[4x6]C[6,6])(CCC)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]C)(CCO){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	O(CC[6,6]C)	119.7930	0.000	1	119.7930	0.000	1	119.7930	0.000	1	119.5553	0.732	9	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:3:1:	4:3:3:	3:	C[6,6]-3:C[6a]-3:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[5,6,6]O[6,6]H)(C[6,6]C[3x6]H)(CC[6a]O)	O(CC[6,6]C[6a])	C(C[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[5,6,6]O[6,6]H)(C[6,6]C[3x6]H)(CC[6a]O){1|Br<1>,1|C<3>,1|H<1>,2|C<4>}	O(CC[6,6]C[6a])	118.9940	0.000	1	118.9940	0.000	1	119.3393	0.500	6	119.5553	0.732	9	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:3:1:	4:3:3:	3:	C[6,6]-3:C[6a]-3:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]C)(CC[6a]O)	O(CC[6,6]C[6a])	C(C[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]C)(CC[6a]O){2|H<1>,3|C<3>}	O(CC[6,6]C[6a])	118.9490	0.000	1	118.9490	0.000	1	119.3393	0.500	6	119.5553	0.732	9	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:3:1:	4:3:3:	3:	C[6,6]-3:C[6a]-3:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]C)(CC[6a]O)	O(CC[6,6]C[6a])	C(C[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]C)(CC[6a]O){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	O(CC[6,6]C[6a])	119.6610	0.000	1	119.6610	0.000	1	119.3393	0.500	6	119.5553	0.732	9	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:3:1:	4:3:3:	3:	C[6,6]-3:C[6a]-3:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]C)(CC[6a]O)	O(CC[6,6]C[6a])	C(C[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]C)(CC[6a]O){1|C<3>,1|C<4>,5|H<1>}	O(CC[6,6]C[6a])	118.3030	0.000	1	118.3030	0.000	1	119.3393	0.500	6	119.5553	0.732	9	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:3:1:	4:3:3:	3:	C[6,6]-3:C[6a]-3:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]O[6,6]C)(C[6,6]C[3x6]H)(CC[6a]O)	O(CC[6,6]C[6a])	C(C[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]O[6,6]C)(C[6,6]C[3x6]H)(CC[6a]O){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	O(CC[6,6]C[6a])	120.0645	0.015	2	120.0645	0.000	2	119.3393	0.500	6	119.5553	0.732	9	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:3:1:	4:3:3:	3:	C[6,6]-3:C[6a]-3:O-1:	C[6,6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[6,6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[4,6,6]HH)(C[6,6]C[4,6,6]O)(CC[6a]O)	O(CC[6,6]C[6a])	C(C[6,6]C[6,6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[4,6,6]HH)(C[6,6]C[4,6,6]O)(CC[6a]O){2|C<4>,2|H<1>}	O(CC[6,6]C[6a])	121.1930	0.000	1	121.1930	0.000	1	121.1930	0.000	1	119.5553	0.732	9	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:3:1:	4:3:3:	3:	C[6,6]-3:N-3:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(NCC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]H)(CNO)	O(CC[6,6]N)	C(C[6,6]C[3x6]C[6,6])(NCC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]H)(CNO){1|H<1>,4|C<3>}	O(CC[6,6]N)	118.9760	0.000	1	118.9760	0.000	1	118.9760	0.000	1	119.5553	0.732	9	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:4:1:	4:3:3:	3:	C[6,6]-3:C-4:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(CH3)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]H)(CCO)	O(CC[6,6]C)	C(C[6,6]C[3x6]C[6,6])(CH3)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]H)(CCO){1|C<3>,1|C<4>,1|N<3>,2|H<1>,2|O<2>}	O(CC[6,6]C)	120.2380	0.000	1	120.2380	0.000	1	120.6754	0.556	5	120.6754	0.556	5	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6,6]	O	3:4:1:	4:3:3:	3:	C[6,6]-3:C-4:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6])(CH3)(O)	C[6,6](C[3x6]C[6,6]O[6,6]C)(C[6,6]C[3x6]H)(CCO)	O(CC[6,6]C)	C(C[6,6]C[3x6]C[6,6])(CH3)(O)	C[6,6](C[3x6]C[6,6]O[6,6]C)(C[6,6]C[3x6]H)(CCO){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	O(CC[6,6]C)	120.7848	0.813	4	120.7848	0.662	4	120.6754	0.556	5	120.6754	0.556	5	122.5376	4.986	69	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	2:2:3:	3:	C[6]-3:O-1:O-1:	C[6]-2:C[6]-2:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6])2(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6])2(COO){1|C<3>}	O(CC[6]O)	118.4150	2.702	6	118.4150	7.298	6	118.4150	7.298	6	118.4150	7.298	6	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:2:3:	3:	C[6]-3:H-1:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(H)(O)	C[6](C[6]C[6]H)(N[6]C[6])(CHO)	O(CC[6]H)	C(C[6]C[6]N[6])(H)(O)	C[6](C[6]C[6]H)(N[6]C[6])(CHO){1|H<1>,2|C<3>}	O(CC[6]H)	110.7235	0.015	2	110.7235	0.000	2	110.7235	0.000	2	116.6836	6.939	32	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:2:3:	3:	C[6]-3:H-1:O-1:	C[6]-3:O[6]-2:C-3:	C-3:	C(C[6]C[6]O[6])(H)(O)	C[6](C[6]C[6]H)(O[6]C[6])(CHO)	O(CC[6]H)	C(C[6]C[6]O[6])(H)(O)	C[6](C[6]C[6]H)(O[6]C[6])(CHO){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]H)	124.5510	0.000	1	124.5510	0.000	1	124.5510	0.000	1	116.6836	6.939	32	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:2:3:	3:	C[6]-3:H-1:O-1:	C[6]-3:S[6]-2:C-3:	C-3:	C(C[6]C[6]S[6])(H)(O)	C[6](C[6]C[6]O)(S[6]C[6])(CHO)	O(CC[6]H)	C(C[6]C[6]S[6])(H)(O)	C[6](C[6]C[6]O)(S[6]C[6])(CHO){1|C<3>,1|H<1>,1|S<2>}	O(CC[6]H)	123.0740	0.000	1	123.0740	0.000	1	123.0740	0.000	1	116.6836	6.939	32	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:2:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-2:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(COO){1|N<3>,2|C<3>}	O(CC[6]O)	117.6205	2.716	2	117.6205	7.377	2	117.6205	7.377	2	116.6836	6.939	32	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:2:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]H)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]H)(N[6]C[6])(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)	116.7960	0.249	2	116.2859	2.044	8	116.5216	1.261	26	116.6836	6.939	32	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:2:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]H)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]H)(N[6]C[6])(COO){1|N<3>,2|O<1>}	O(CC[6]O)	116.5100	0.984	2	116.2859	2.044	8	116.5216	1.261	26	116.6836	6.939	32	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:2:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]H)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]H)(N[6]C[6])(COO){1|O<1>,2|C<3>}	O(CC[6]O)	115.9188	2.010	4	116.2859	2.044	8	116.5216	1.261	26	116.6836	6.939	32	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:2:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]H)(N[6]N[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]H)(N[6]N[6])(COO){1|Ni<6>,1|C<3>,1|H<1>}	O(CC[6]O)	116.9617	0.625	4	116.9617	0.391	4	116.5216	1.261	26	116.6836	6.939	32	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:2:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](C[6]N[6]C)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](C[6]N[6]C)(N[6]C[6])(COO){1|Co<6>,1|C<3>,1|H<1>}	O(CC[6]O)	116.5147	0.876	6	116.3637	0.731	10	116.5216	1.261	26	116.6836	6.939	32	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:2:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](C[6]N[6]C)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](C[6]N[6]C)(N[6]C[6])(COO){1|Pd<4>,1|C<3>,1|H<1>}	O(CC[6]O)	116.0355	0.824	2	116.3637	0.731	10	116.5216	1.261	26	116.6836	6.939	32	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:2:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](C[6]N[6]C)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](C[6]N[6]C)(N[6]C[6])(COO){1|Pt<5>,1|C<3>,1|H<1>}	O(CC[6]O)	116.2390	1.295	2	116.3637	0.731	10	116.5216	1.261	26	116.6836	6.939	32	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:2:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](C[6]N[6]N)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](C[6]N[6]N)(N[6]C[6])(COO){1|C<3>,2|H<1>}	O(CC[6]O)	116.9477	1.555	4	116.9477	2.419	4	116.5216	1.261	26	116.6836	6.939	32	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:Cl-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(Cl)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CClO)	O(CC[6]Cl)	C(C[6]C[6]2)(Cl)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CClO){1|C<3>,2|H<1>}	O(CC[6]Cl)	124.8330	0.000	1	124.8330	0.000	1	124.9550	0.030	2	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:Cl-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(Cl)(O)	C[6](C[6]C[6]H)2(CClO)	O(CC[6]Cl)	C(C[6]C[6]2)(Cl)(O)	C[6](C[6]C[6]H)2(CClO){1|N<3>,2|H<1>}	O(CC[6]Cl)	125.0770	0.000	1	125.0770	0.000	1	124.9550	0.030	2	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:Cl-1:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(Cl)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(CClO)	O(CC[6]Cl)	C(C[6]C[6]N[6])(Cl)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(CClO){1|C<3>,2|H<1>}	O(CC[6]Cl)	123.5170	0.000	1	123.5170	0.000	1	123.5170	0.000	1	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:H-1:O-1:	C[5a,6]-3:C[5a,6]-3:C-3:	C-3:	C(C[6]C[5a,6]2)(H)(O)	C[6](C[5a,6]N[5a,6]C[5a])2(CHO)	O(CC[6]H)	C(C[6]C[5a,6]2)(H)(O)	C[6](C[5a,6]N[5a,6]C[5a])2(CHO){1|B<4>,2|H<1>,4|C<3>}	O(CC[6]H)	126.4770	0.000	1	126.4770	0.000	1	126.4770	0.000	1	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:H-1:O-1:	C[6,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(H)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]O)(CHO)	O(CC[6]H)	C(C[6]C[6,6]C[6])(H)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]O)(CHO){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	O(CC[6]H)	127.3870	0.000	1	127.3870	0.000	1	127.3870	0.000	1	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:H-1:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C-3:	C(C[6]C[6,6a]2)(H)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(CHO)	O(CC[6]H)	C(C[6]C[6,6a]2)(H)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(CHO){1|H<1>,1|N<3>,5|C<3>}	O(CC[6]H)	124.7940	0.549	2	124.7940	0.301	2	124.7940	0.301	2	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:H-1:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6])(H)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CHO)	O(CC[6]H)	C(C[6]C[6,6a]C[6])(H)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CHO){1|N<3>,2|C<3>,2|H<1>}	O(CC[6]H)	122.3110	0.000	1	122.3110	0.000	1	124.5350	9.892	2	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:H-1:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6])(H)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]O[6])(CHO)	O(CC[6]H)	C(C[6]C[6,6a]C[6])(H)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]O[6])(CHO){1|H<1>,5|C<3>}	O(CC[6]H)	126.7590	0.000	1	126.7590	0.000	1	124.5350	9.892	2	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6]Br)(C[6]C[3,6]O)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6]Br)(C[6]C[3,6]O)(CHO){2|C<4>,3|O<2>}	O(CC[6]H)	108.3550	0.000	2	108.3550	0.000	2	120.7082	44.491	17	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHO){1|C<3>,2|C<4>}	O(CC[6]H)	126.1120	0.119	2	125.6807	0.565	3	120.7082	44.491	17	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHO){2|Br<1>,1|C<3>}	O(CC[6]H)	124.8180	0.000	1	125.6807	0.565	3	120.7082	44.491	17	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CHO){1|Cu<5>,1|C<3>,1|H<1>}	O(CC[6]H)	123.2920	0.000	1	123.0160	2.505	5	120.7082	44.491	17	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CHO){1|Re<6>,1|C<3>,1|H<1>}	O(CC[6]H)	121.4155	0.729	2	123.0160	2.505	5	120.7082	44.491	17	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CHO){1|Zn<4>,1|C<3>,1|H<1>}	O(CC[6]H)	124.4785	0.103	2	123.0160	2.505	5	120.7082	44.491	17	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]H)2(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]H)2(CHO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]H)	121.6960	0.000	1	114.3843	49.996	3	120.7082	44.491	17	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]H)2(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]H)2(CHO){1|C<3>,2|H<1>}	O(CC[6]H)	107.5820	0.000	1	114.3843	49.996	3	120.7082	44.491	17	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]H)2(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]H)2(CHO){1|N<3>,2|H<1>}	O(CC[6]H)	113.8750	0.000	1	114.3843	49.996	3	120.7082	44.491	17	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]N)2(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]N)2(CHO){1|C<3>,1|H<1>,1|O<1>}	O(CC[6]H)	124.7235	0.093	2	124.7235	0.009	2	120.7082	44.491	17	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]N[6]N)(C[6]N[6]O)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]N[6]N)(C[6]N[6]O)(CHO){1|C<3>,2|C<4>}	O(CC[6]H)	125.6520	0.000	1	125.6520	0.000	1	120.7082	44.491	17	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]N[6]Pd)(C[6]C[6]H)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]N[6]Pd)(C[6]C[6]H)(CHO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]H)	124.9550	0.000	1	124.9550	0.000	1	120.7082	44.491	17	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:H-1:O-1:	N[5,6]-3:C[6]-3:C-3:	C-3:	C(C[6]N[5,6]C[6])(H)(O)	C[6](N[5,6]C[5,6a]C[5,6])(C[6]C[5a,6]H)(CHO)	O(CC[6]H)	C(C[6]N[5,6]C[6])(H)(O)	C[6](N[5,6]C[5,6a]C[5,6])(C[6]C[5a,6]H)(CHO){6|C<3>}	O(CC[6]H)	126.0420	0.000	1	126.0420	0.000	1	126.0420	0.000	1	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:H-1:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(H)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CHO)	O(CC[6]H)	C(C[6]C[6]N[6])(H)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CHO){1|C<3>,2|H<1>}	O(CC[6]H)	119.6760	0.000	1	119.6760	0.000	1	119.6760	0.000	1	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[5a,6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[5a,6]N[6])(O)2	C[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[5a,6]N[6])(O)2	C[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]H)(COO){1|N<3>,2|C<3>,2|H<1>}	O(CC[6]O)	116.1375	0.732	2	116.1375	0.536	2	116.1375	0.536	2	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6])(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6])(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6]O)	117.5520	3.714	2	116.8347	2.782	8	116.8347	2.782	8	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6])(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6])(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO){1|N<3>,2|C<3>,2|H<1>}	O(CC[6]O)	116.5957	0.928	6	116.8347	2.782	8	116.8347	2.782	8	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[5]N[6])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[5]N[6])(C[6]C[6]H)(COO){1|Co<6>,1|C<3>,1|H<1>,2|N<3>}	O(CC[6]O)	117.4330	3.397	4	117.6432	10.794	8	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[5]N[6])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[5]N[6])(C[6]C[6]H)(COO){1|Mn<6>,1|C<3>,1|H<1>,2|N<3>}	O(CC[6]O)	117.8535	3.678	4	117.6432	10.794	8	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]2)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]2)(C[6]N[6]H)(COO){2|H<1>,3|C<3>}	O(CC[6]O)	117.3580	4.199	2	117.3580	17.630	2	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]C)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]C)(C[6]C[6]H)(COO){1|N<3>,2|H<1>}	O(CC[6]O)	116.6285	2.826	6	116.6285	7.989	6	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]C)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]C)(C[6]N[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	117.0215	3.278	4	117.0215	10.746	4	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	117.9935	1.760	2	118.5818	4.439	6	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	118.3935	2.818	2	118.5818	4.439	6	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(COO){1|C<3>,2|N<3>}	O(CC[6]O)	119.3585	3.031	2	118.5818	4.439	6	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]C)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	117.5095	0.503	2	116.6774	2.151	8	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]C)(COO){1|Pd<4>,1|C<3>,1|H<1>}	O(CC[6]O)	116.4045	1.694	4	116.6774	2.151	8	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]C)(COO){1|Pt<4>,1|C<3>,1|H<1>}	O(CC[6]O)	116.3910	2.085	2	116.6774	2.151	8	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	116.2329	0.848	8	117.1013	1.876	121	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6]O)	117.2405	2.221	4	117.1013	1.876	121	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	116.9689	1.386	24	117.1013	1.876	121	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Cd<6>,1|C<3>,1|H<1>}	O(CC[6]O)	117.2680	2.538	4	117.1013	1.876	121	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Cd<6>,1|C<3>,1|O<2>}	O(CC[6]O)	117.4755	0.339	2	117.1013	1.876	121	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Cd<6>,1|C<3>}	O(CC[6]O)	117.4460	0.506	2	117.1013	1.876	121	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Co<6>,1|C<3>,1|F<1>}	O(CC[6]O)	117.2265	0.240	2	117.1013	1.876	121	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Co<6>,1|C<3>,1|H<1>}	O(CC[6]O)	117.0078	1.161	4	117.1013	1.876	121	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Cu<4>,1|C<3>,1|H<1>}	O(CC[6]O)	117.1640	4.321	4	117.1013	1.876	121	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Cu<5>,1|C<3>,1|H<1>}	O(CC[6]O)	116.8934	0.922	14	117.1013	1.876	121	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Fe<6>,1|C<3>,1|H<1>}	O(CC[6]O)	117.4320	0.433	4	117.1013	1.876	121	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Mn<6>,1|C<3>,1|H<1>}	O(CC[6]O)	117.0528	1.093	4	117.1013	1.876	121	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Ni<6>,1|C<3>,1|H<1>}	O(CC[6]O)	117.3870	0.901	26	117.1013	1.876	121	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Ni<6>,2|C<3>}	O(CC[6]O)	117.8157	1.241	4	117.1013	1.876	121	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Re<6>,1|C<3>,1|H<1>}	O(CC[6]O)	116.6700	3.541	2	117.1013	1.876	121	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Ru<6>,1|C<3>,1|H<1>}	O(CC[6]O)	116.9297	0.984	7	117.1013	1.876	121	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Zn<6>,1|C<3>,1|H<1>}	O(CC[6]O)	117.2505	1.396	6	117.1013	1.876	121	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]N)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	116.9126	1.282	8	116.9126	1.643	8	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]N[6]O)(COO){1|Re<5>,1|C<3>,1|H<1>}	O(CC[6]O)	120.7635	1.874	4	120.7635	3.510	4	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(COO){1|C<2>,1|C<3>,1|N<3>}	O(CC[6]O)	118.6450	0.257	2	117.0830	3.606	154	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)	117.1394	2.220	42	117.0830	3.606	154	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(COO){1|C<4>,1|H<1>,1|N<3>}	O(CC[6]O)	117.0679	1.439	8	117.0830	3.606	154	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(COO){1|N<3>,2|C<3>}	O(CC[6]O)	118.0220	0.646	2	117.0830	3.606	154	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(COO){1|N<3>,2|H<1>}	O(CC[6]O)	117.0198	1.825	99	117.0830	3.606	154	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(COO){3|N<3>}	O(CC[6]O)	116.0880	0.000	1	117.0830	3.606	154	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]N)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]N)(C[6]N[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	117.3580	0.908	8	117.3580	0.824	8	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6])(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6])(C[6]N[6]H)(COO){2|H<1>,3|C<3>}	O(CC[6]O)	116.4412	4.269	4	116.4412	18.226	4	117.1521	3.421	333	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]H)(N[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]H)(N[6]C[6]C)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	115.8240	3.790	4	115.8240	14.364	4	116.2209	2.621	54	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]H)(N[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]H)(N[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	115.9818	0.466	14	116.2902	1.941	44	116.2209	2.621	54	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]H)(N[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]H)(N[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	116.3814	1.999	10	116.2902	1.941	44	116.2209	2.621	54	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]H)(N[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]H)(N[6]C[6]H)(COO){1|N<2>,2|O<1>}	O(CC[6]O)	116.5430	3.227	2	116.2902	1.941	44	116.2209	2.621	54	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]H)(N[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]H)(N[6]C[6]H)(COO){1|O<2>,2|C<3>}	O(CC[6]O)	116.0848	0.796	16	116.2902	1.941	44	116.2209	2.621	54	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]H)(N[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]H)(N[6]C[6]H)(COO){3|C<3>}	O(CC[6]O)	119.3825	1.848	2	116.2902	1.941	44	116.2209	2.621	54	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]O)(N[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]O)(N[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	115.9137	1.904	4	115.9137	3.624	4	116.2209	2.621	54	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]S)(N[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](C[6]C[6]S)(N[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	116.1050	0.503	2	116.1050	0.253	2	116.2209	2.621	54	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	N[4,6]-3:C[6]-3:C-3:	C-3:	C(C[6]N[4,6]C[6])(O)2	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]N[4,6]C[6])(O)2	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]C)(COO){1|C<4>,1|O<1>,1|S<2>,3|H<1>}	O(CC[6]O)	116.9829	0.980	14	116.9829	0.961	14	116.9829	0.961	14	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	N[5,6]-3:C[6]-3:C-3:	C-3:	C(C[6]N[5,6]C[6])(O)2	C[6](N[5,6]In[3x5]C[5,6])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]N[5,6]C[6])(O)2	C[6](N[5,6]In[3x5]C[5,6])(C[6]C[6]H)(COO){1|H<1>,2|C<3>,2|N<3>,3|O<2>}	O(CC[6]O)	116.6860	0.914	6	116.6860	0.835	6	116.6860	0.835	6	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](N[6]C[6,6a]H)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](N[6]C[6,6a]H)(C[6]C[6]C)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	115.6445	0.456	2	115.6445	0.208	2	116.0350	3.404	33	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	115.6293	1.553	14	115.8421	1.592	23	116.0350	3.404	33	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(COO){1|N<3>,2|C<3>}	O(CC[6]O)	115.9827	0.406	4	115.8421	1.592	23	116.0350	3.404	33	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(COO){1|O<2>,2|C<3>}	O(CC[6]O)	116.3254	0.572	5	115.8421	1.592	23	116.0350	3.404	33	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](N[6]C[6]Co)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](N[6]C[6]Co)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	116.1695	6.707	2	116.1695	44.983	2	116.0350	3.404	33	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](N[6]C[6]Cu)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](N[6]C[6]Cu)(C[6]C[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	117.1100	0.993	2	117.1100	0.986	2	116.0350	3.404	33	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](N[6]C[6]Pd)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](N[6]C[6]Pd)(C[6]C[6]O)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	117.6835	4.174	2	117.6835	17.423	2	116.0350	3.404	33	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:3:3:	3:	C[6]-3:O-1:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(O)2	C[6](N[6]C[6]Zn)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(O)2	C[6](N[6]C[6]Zn)(C[6]N[6]C)(COO){1|Zn<6>,2|C<3>}	O(CC[6]O)	115.7855	1.112	2	115.7855	1.237	2	116.0350	3.404	33	117.2495	6.521	478	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:4:3:	3:	C[6]-3:H-1:O-1:	C[5,6]-3:C[6,6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6,6])(H)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6,6]C[6,6]C[6]H)(CHO)	O(CC[6]H)	C(C[6]C[5,6]C[6,6])(H)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6,6]C[6,6]C[6]H)(CHO){3|C<3>,3|C<4>,3|H<1>}	O(CC[6]H)	125.2960	0.000	1	125.2960	0.000	1	125.2960	0.000	1	124.6126	2.723	13	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:4:3:	3:	C[6]-3:H-1:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6])(H)(O)	C[6](C[5,6]C[5,6]S[5])(C[6]C[6]HH)(CHO)	O(CC[6]H)	C(C[6]C[5,6]C[6])(H)(O)	C[6](C[5,6]C[5,6]S[5])(C[6]C[6]HH)(CHO){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	O(CC[6]H)	123.3240	0.000	1	123.3240	0.000	1	122.5040	1.345	2	124.6126	2.723	13	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:4:3:	3:	C[6]-3:H-1:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6])(H)(O)	C[6](C[5,6]C[5,6]Se[5])(C[6]C[6]HH)(CHO)	O(CC[6]H)	C(C[6]C[5,6]C[6])(H)(O)	C[6](C[5,6]C[5,6]Se[5])(C[6]C[6]HH)(CHO){1|Se<2>,1|C<4>,1|H<1>,2|C<3>}	O(CC[6]H)	121.6840	0.000	1	121.6840	0.000	1	122.5040	1.345	2	124.6126	2.723	13	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:4:3:	3:	C[6]-3:H-1:O-1:	C[6,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6,6]C[6])(H)(O)	C[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CHO)	O(CC[6]H)	C(C[6]C[6,6]C[6])(H)(O)	C[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CHO){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]H)	127.6620	0.008	2	127.6620	0.000	2	127.6620	0.000	2	124.6126	2.723	13	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:4:3:	3:	C[6]-3:H-1:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CHO){2|C<4>,3|H<1>}	O(CC[6]H)	124.4220	0.000	1	124.4220	0.000	1	124.2920	0.365	8	124.6126	2.723	13	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:4:3:	3:	C[6]-3:H-1:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6a]C[6])(C[6]O[6]HH)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6a]C[6])(C[6]O[6]HH)(CHO){4|C<3>}	O(CC[6]H)	124.7040	0.652	2	124.7040	0.425	2	124.2920	0.365	8	124.6126	2.723	13	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:4:3:	3:	C[6]-3:H-1:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6a]Cl)(C[6]C[6]HH)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6a]Cl)(C[6]C[6]HH)(CHO){1|H<1>,3|C<3>}	O(CC[6]H)	123.9730	0.000	1	123.9730	0.000	1	124.2920	0.365	8	124.6126	2.723	13	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:4:3:	3:	C[6]-3:H-1:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]CH)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]CH)(CHO){1|S<4>,2|C<3>}	O(CC[6]H)	123.5310	0.000	1	123.5310	0.000	1	124.2920	0.365	8	124.6126	2.723	13	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:4:3:	3:	C[6]-3:H-1:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]HH)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]HH)(CHO){2|C<3>}	O(CC[6]H)	124.3600	0.000	1	124.3600	0.000	1	124.2920	0.365	8	124.6126	2.723	13	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:4:3:	3:	C[6]-3:H-1:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]N[6,6]Cl)(C[6]C[6]HH)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]N[6,6]Cl)(C[6]C[6]HH)(CHO){2|C<4>,2|H<1>}	O(CC[6]H)	123.5840	0.000	1	123.5840	0.000	1	124.2920	0.365	8	124.6126	2.723	13	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	3:4:3:	3:	C[6]-3:H-1:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]N[6,6]O)(C[6]C[6]HH)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]N[6,6]O)(C[6]C[6]HH)(CHO){2|C<4>,2|H<1>}	O(CC[6]H)	125.0580	0.000	1	125.0580	0.000	1	124.2920	0.365	8	124.6126	2.723	13	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[4,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[4,6]C[6])(H)(O)	C[6](C[4,6]C[4,6]C[4]H)(C[6]C[5,6]H)(CHO)	O(CC[6]H)	C(C[6]C[4,6]C[6])(H)(O)	C[6](C[4,6]C[4,6]C[4]H)(C[6]C[5,6]H)(CHO){1|O<2>,2|H<1>,4|C<4>}	O(CC[6]H)	125.5520	0.000	1	125.5520	0.000	1	125.5520	0.000	1	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(H)(O)	C[6](C[5,6]C[5,5]C[5,6]H)(C[6]C[6]H)(CHO)	O(CC[6]H)	C(C[6]C[5,6]C[6])(H)(O)	C[6](C[5,6]C[5,5]C[5,6]H)(C[6]C[6]H)(CHO){4|C<4>,4|H<1>}	O(CC[6]H)	124.3540	0.000	1	124.3540	0.000	1	124.8917	0.704	6	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(H)(O)	C[6](C[5,6]C[5,6,6]C[5]H)(C[6]C[6]H)(CHO)	O(CC[6]H)	C(C[6]C[5,6]C[6])(H)(O)	C[6](C[5,6]C[5,6,6]C[5]H)(C[6]C[6]H)(CHO){1|O<2>,3|C<4>,4|H<1>}	O(CC[6]H)	125.8770	0.000	1	125.8770	0.000	1	124.8917	0.704	6	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(H)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(CHO)	O(CC[6]H)	C(C[6]C[5,6]C[6])(H)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(CHO){4|C<4>,4|H<1>}	O(CC[6]H)	124.1920	0.000	1	124.1920	0.000	1	124.8917	0.704	6	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(H)(O)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]H)(CHO)	O(CC[6]H)	C(C[6]C[5,6]C[6])(H)(O)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]H)(CHO){2|C<4>,4|H<1>}	O(CC[6]H)	123.9340	0.000	1	123.9340	0.000	1	124.8917	0.704	6	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(H)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]H)(CHO)	O(CC[6]H)	C(C[6]C[5,6]C[6])(H)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]H)(CHO){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]H)	125.4965	0.349	2	125.4965	0.122	2	124.8917	0.704	6	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]Cl)(CHO)	O(CC[6]H)	C(C[6]C[6,6]C[6])(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]Cl)(CHO){4|C<4>,4|H<1>}	O(CC[6]H)	123.7960	0.000	1	123.7960	0.000	1	123.7960	0.000	1	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]H)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]H)(CHO){1|C<4>,2|H<1>,4|C<3>}	O(CC[6]H)	124.1895	0.929	4	124.1895	0.863	4	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(CHO){2|H<1>,3|C<4>}	O(CC[6]H)	123.8310	1.001	4	123.8310	1.002	4	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]H)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]H)(CHO){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	O(CC[6]H)	125.5040	0.000	1	124.8980	0.734	2	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]H)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]H)(CHO){2|C<3>,2|C<4>,3|H<1>}	O(CC[6]H)	124.2920	0.000	1	124.8980	0.734	2	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]Cl)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]Cl)(CHO){2|H<1>,3|C<4>}	O(CC[6]H)	123.3580	0.150	2	123.3580	0.022	2	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(CHO){5|C<4>}	O(CC[6]H)	125.0350	0.351	2	125.0350	0.123	2	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6]HH)(C[6]N[6,6]H)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6]HH)(C[6]N[6,6]H)(CHO){1|H<1>,3|C<4>}	O(CC[6]H)	124.6127	0.529	3	124.6127	0.280	3	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6a]CO)(C[6]C[6a]O[6])(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6a]CO)(C[6]C[6a]O[6])(CHO){4|C<3>}	O(CC[6]H)	122.4780	0.000	1	122.4780	0.000	1	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6,6a]H)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6,6a]H)(CHO){5|C<3>}	O(CC[6]H)	125.1630	0.000	1	125.1630	0.000	1	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]N[6])(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]N[6])(CHO){1|S<4>,6|C<3>}	O(CC[6]H)	122.6710	0.000	1	122.6710	0.000	1	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]DyO)(C[6]C[6]H)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]DyO)(C[6]C[6]H)(CHO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]H)	125.1635	1.124	2	125.1635	1.262	2	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]GdO)(C[6]C[6]H)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]GdO)(C[6]C[6]H)(CHO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]H)	124.6565	0.822	2	124.6565	0.676	2	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CHO){1|C<4>,1|N<3>,3|H<1>}	O(CC[6]H)	123.4480	0.058	2	123.4480	0.003	2	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CHO){1|C<2>,1|C<4>,2|C<3>}	O(CC[6]H)	124.1950	0.000	1	124.1950	0.000	1	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]HO)(C[6]C[6]H)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]HO)(C[6]C[6]H)(CHO){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]H)	125.5100	0.000	1	125.0175	0.485	2	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]HO)(C[6]C[6]H)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]HO)(C[6]C[6]H)(CHO){1|C<4>,4|H<1>}	O(CC[6]H)	124.5250	0.000	1	125.0175	0.485	2	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]HO)(C[6]O[6]H)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6]HO)(C[6]O[6]H)(CHO){1|C<4>,1|H<1>,1|O<2>}	O(CC[6]H)	124.7025	0.124	2	124.7025	0.015	2	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]H)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]H)(CHO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	O(CC[6]H)	125.0000	0.000	1	125.0000	0.000	1	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]H)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]H)(CHO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(CC[6]H)	124.5410	0.000	1	125.0693	1.879	7	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]H)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]H)(CHO){1|H<1>,2|C<4>,3|C<3>}	O(CC[6]H)	126.4743	0.348	3	125.0693	1.879	7	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]H)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]H)(CHO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	O(CC[6]H)	123.8403	0.386	3	125.0693	1.879	7	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(CHO){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]H)	124.0470	0.000	1	124.0470	0.000	1	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(CHO){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	O(CC[6]H)	124.5260	0.000	1	124.5260	0.000	1	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(CHO){1|H<1>,3|C<3>}	O(CC[6]H)	123.1550	0.000	1	123.2420	0.015	2	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(CHO){4|C<3>}	O(CC[6]H)	123.3290	0.000	1	123.2420	0.015	2	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]C[6,6a]H)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]C[6,6a]H)(CHO){1|N<2>,4|C<3>}	O(CC[6]H)	125.1330	0.000	1	125.1330	0.000	1	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]C[6a]N[6])(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]C[6a]N[6])(CHO){1|H<1>,1|N<2>,5|C<3>}	O(CC[6]H)	122.7660	0.000	1	122.7660	0.000	1	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]N[5a,6]HH)(C[6]C[6a]N[6])(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]N[5a,6]HH)(C[6]C[6a]N[6])(CHO){1|H<1>,1|N<2>,3|C<3>}	O(CC[6]H)	121.3220	0.000	1	121.3220	0.000	1	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:H-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(H)(O)	C[6](C[6]N[6]HH)(C[6]C[6]H)(CHO)	O(CC[6]H)	C(C[6]C[6]2)(H)(O)	C[6](C[6]N[6]HH)(C[6]C[6]H)(CHO){1|C<3>,1|C<4>,1|S<4>}	O(CC[6]H)	124.0340	0.141	2	124.0340	0.020	2	124.2878	1.189	48	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(O)2	C[6](C[5,6]C[5,5]C[5]O[6])(C[6]C[6,6a]H)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(O)2	C[6](C[5,6]C[5,5]C[5]O[6])(C[6]C[6,6a]H)(COO){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)	118.6375	0.773	2	118.6375	0.597	2	118.6375	0.597	2	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:1:1:	4:3:3:	3:	C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]CH)(C[6]O[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(O)2	C[6](C[6]C[6]CH)(C[6]O[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	118.6105	1.573	4	118.6105	2.475	4	118.6105	2.475	4	123.8102	4.100	62	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	2:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-2:C[6]-2:C-3:	C-3:	C(C[6]C[6]2)(OMn)(O)	C[6](C[6]C[6])2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OMn)(O)	C[6](C[6]C[6])2(COO){1|C<3>}	O(CC[6]O)	118.6005	0.002	2	118.6005	0.000	2	118.6005	0.000	2	120.8646	4.289	5	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	2:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-2:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6])(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6])(N[6]C[6])(COO){3|C<3>}	O(CC[6]O)	122.4070	0.000	1	122.4070	0.000	1	122.4070	0.000	1	120.8646	4.289	5	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	2:2:3:	3:	C[6]-3:O-2:O-1:	N[6]-2:O[6]-2:C-3:	C-3:	C(C[6]N[6]O[6])(OC)(O)	C[6](N[6]N[6])(O[6]C[6])(COO)	O(CC[6]O)	C(C[6]N[6]O[6])(OC)(O)	C[6](N[6]N[6])(O[6]C[6])(COO){2|C<3>,2|H<1>}	O(CC[6]O)	122.3575	0.260	2	122.3575	0.067	2	122.3575	0.067	2	120.8646	4.289	5	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	2:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-2:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[5,6])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[5,6])(C[6]C[6]H)(COO){1|C<3>,1|H<1>,2|N<3>}	O(CC[6]O)	123.1780	0.000	1	123.1780	0.000	1	123.1780	0.000	1	123.4758	0.877	8	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	2:3:3:	3:	C[6]-3:O-2:O-1:	O[6]-2:C[6]-3:C-3:	C-3:	C(C[6]C[6]O[6])(OC)(O)	C[6](O[6]C[5,6])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]O[6])(OC)(O)	C[6](O[6]C[5,6])(C[6]C[6]H)(COO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)	124.6530	0.000	1	124.6530	0.000	1	123.6502	1.062	6	123.4758	0.877	8	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	2:3:3:	3:	C[6]-3:O-2:O-1:	O[6]-2:C[6]-3:C-3:	C-3:	C(C[6]C[6]O[6])(OC)(O)	C[6](O[6]C[6,6])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]O[6])(OC)(O)	C[6](O[6]C[6,6])(C[6]C[6]H)(COO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)	123.9550	1.178	2	123.9550	1.388	2	123.6502	1.062	6	123.4758	0.877	8	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	2:3:3:	3:	C[6]-3:O-2:O-1:	O[6]-2:C[6]-3:C-3:	C-3:	C(C[6]C[6]O[6])(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]O[6])(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]H)(COO){1|H<1>,3|C<3>}	O(CC[6]O)	121.9980	0.000	1	122.8405	1.420	2	123.6502	1.062	6	123.4758	0.877	8	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	2:3:3:	3:	C[6]-3:O-2:O-1:	O[6]-2:C[6]-3:C-3:	C-3:	C(C[6]C[6]O[6])(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]O[6])(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]H)(COO){2|C<3>,2|H<1>}	O(CC[6]O)	123.6830	0.000	1	122.8405	1.420	2	123.6502	1.062	6	123.4758	0.877	8	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	2:3:3:	3:	C[6]-3:O-2:O-1:	O[6]-2:C[6]-3:C-3:	C-3:	C(C[6]C[6]O[6])(OC)(O)	C[6](O[6]C[6,6a])(C[6]O[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]O[6])(OC)(O)	C[6](O[6]C[6,6a])(C[6]O[6]H)(COO){2|C<3>}	O(CC[6]O)	123.6570	0.000	1	123.6570	0.000	1	123.6502	1.062	6	123.4758	0.877	8	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	2:3:3:	3:	C[6]-3:S-2:O-1:	O[6]-2:C[6]-3:C-3:	C-3:	C(C[6]C[6]O[6])(SC)(O)	C[6](O[6]C[5,6])(C[6]C[6]H)(COS)	O(CC[6]S)	C(C[6]C[6]O[6])(SC)(O)	C[6](O[6]C[5,6])(C[6]C[6]H)(COS){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]S)	122.7270	0.000	1	122.7270	0.000	1	122.7270	0.000	1	123.4758	0.877	8	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6,6]N[6])(OC)(O)	C[6](C[6,6]C[6,6,6a]C[6])(N[6]N[6])(COO)	O(CC[6]O)	C(C[6]C[6,6]N[6])(OC)(O)	C[6](C[6,6]C[6,6,6a]C[6])(N[6]N[6])(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]O)	123.5600	0.000	1	123.5600	0.000	1	124.4205	1.481	2	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6,6]N[6])(OC)(O)	C[6](C[6,6]N[6,6]C[6])(N[6]N[6])(COO)	O(CC[6]O)	C(C[6]C[6,6]N[6])(OC)(O)	C[6](C[6,6]N[6,6]C[6])(N[6]N[6])(COO){1|B<4>,1|H<1>,3|C<3>}	O(CC[6]O)	125.2810	0.000	1	125.2810	0.000	1	124.4205	1.481	2	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-3:O[6]-2:C-3:	C-3:	C(C[6]C[6,6]O[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6])(O[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6,6]O[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6])(O[6]C[6])(COO){1|O<2>,3|H<1>,4|C<4>}	O(CC[6]O)	125.3930	0.000	1	125.3930	0.000	1	125.3930	0.000	1	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6,6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[4,6])(COO)	O(CC[6]O)	C(C[6]C[6,6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[4,6])(COO){1|H<1>,2|C<3>,3|C<4>}	O(CC[6]O)	122.2310	0.000	1	122.2310	0.000	1	122.2310	0.000	1	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-2:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]2)(C[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]2)(C[6]C[6])(COO){1|H<1>,3|C<3>}	O(CC[6]O)	123.9650	0.000	1	123.9650	0.000	1	124.1965	0.107	2	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-2:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]C[6])(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[6]O)	124.4280	0.000	1	124.4280	0.000	1	124.1965	0.107	2	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(OBi)(O)	C[6](C[6]N[6]H)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OBi)(O)	C[6](C[6]N[6]H)(N[6]C[6])(COO){1|C<3>,2|H<1>}	O(CC[6]O)	119.2590	0.000	1	119.2590	0.000	1	121.7962	6.323	29	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[5a,6]H)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[5a,6]H)(N[6]C[6])(COO){1|H<1>,1|N<3>,2|C<3>}	O(CC[6]O)	122.5775	0.103	2	122.5775	0.011	2	121.7962	6.323	29	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6])(COO){2|C<3>,2|O<1>}	O(CC[6]O)	123.9490	0.000	1	123.9490	0.000	1	121.7962	6.323	29	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]C)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]C)(N[6]C[6])(COO){1|H<1>,1|N<3>,2|C<3>}	O(CC[6]O)	123.4547	1.882	3	123.4547	3.542	3	121.7962	6.323	29	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]N)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]N)(N[6]C[6])(COO){1|C<3>,1|N<2>,1|O<2>}	O(CC[6]O)	123.8280	0.000	1	123.8280	0.000	1	121.7962	6.323	29	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]O[6])(N[6]N[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]O[6])(N[6]N[6])(COO){1|Si<4>,2|C<3>}	O(CC[6]O)	124.3020	0.000	1	124.3020	0.000	1	121.7962	6.323	29	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]N[6]H)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]N[6]H)(N[6]C[6])(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	123.0740	0.000	1	123.0740	0.000	1	121.7962	6.323	29	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(OC[6a])(O)	C[6](C[6]N[6]H)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC[6a])(O)	C[6](C[6]N[6]H)(N[6]C[6])(COO){1|Hg<4>,1|C<3>,1|H<1>}	O(CC[6]O)	124.9807	0.313	3	124.9807	0.098	3	121.7962	6.323	29	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(OFe)(O)	C[6](C[6]N[6]C)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OFe)(O)	C[6](C[6]N[6]C)(N[6]C[6])(COO){1|Fe<6>,2|C<3>}	O(CC[6]O)	115.5550	0.000	1	115.5550	0.000	1	121.7962	6.323	29	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6])(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)	122.2850	0.281	2	122.2850	0.079	2	121.7962	6.323	29	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]N[6]C)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]N[6]C)(N[6]C[6])(COO){1|Cu<6>,1|C<3>,1|H<1>}	O(CC[6]O)	121.6800	0.000	1	120.0627	2.189	3	121.7962	6.323	29	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]N[6]C)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]N[6]C)(N[6]C[6])(COO){1|Ni<6>,2|C<3>}	O(CC[6]O)	119.2540	0.675	2	120.0627	2.189	3	121.7962	6.323	29	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]N[6]H)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]N[6]H)(N[6]C[6])(COO){1|Hg<4>,1|C<3>,1|H<1>}	O(CC[6]O)	123.1450	0.000	1	123.1450	0.000	1	121.7962	6.323	29	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]N[6]N)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]N[6]N)(N[6]C[6])(COO){1|C<3>,2|H<1>}	O(CC[6]O)	121.6685	0.536	6	121.6685	0.288	6	121.7962	6.323	29	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(OMn)(O)	C[6](C[6]N[6]C)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OMn)(O)	C[6](C[6]N[6]C)(N[6]C[6])(COO){1|Mn<6>,2|C<3>}	O(CC[6]O)	116.0400	0.000	1	116.0400	0.000	1	121.7962	6.323	29	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(ORu)(O)	C[6](C[6]C[6,6a]O)(N[6]N[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ORu)(O)	C[6](C[6]C[6,6a]O)(N[6]N[6])(COO){1|C<4>,2|C<3>}	O(CC[6]O)	118.8535	0.193	2	118.8535	0.037	2	121.7962	6.323	29	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[5,6]H)(O[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[5,6]H)(O[6]C[6])(COO){1|C<3>,1|H<1>,3|C<4>}	O(CC[6]O)	124.1880	0.045	2	124.1880	0.002	2	123.7381	1.134	21	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6,6]C)(O[6]C[6,6a])(COO)	O(CC[6]O)	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6,6]C)(O[6]C[6,6a])(COO){1|H<1>,1|N<3>,2|C<3>}	O(CC[6]O)	122.4680	0.000	1	122.4680	0.000	1	123.7381	1.134	21	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6,6]H)(O[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6,6]H)(O[6]C[6])(COO){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	O(CC[6]O)	122.8990	0.000	1	122.8990	0.000	1	123.7381	1.134	21	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(CC[6]O)	124.1570	1.060	8	123.8045	1.324	16	123.7381	1.134	21	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[6]O)	123.3580	0.000	1	123.8045	1.324	16	123.7381	1.134	21	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CC[6]O)	123.2720	0.000	1	123.8045	1.324	16	123.7381	1.134	21	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)	123.0090	0.935	2	123.8045	1.324	16	123.7381	1.134	21	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)	123.1200	0.000	1	123.8045	1.324	16	123.7381	1.134	21	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO){1|O<2>,2|C<3>,2|H<1>}	O(CC[6]O)	124.4070	0.000	1	123.8045	1.324	16	123.7381	1.134	21	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]O)	123.7205	2.743	2	123.8045	1.324	16	123.7381	1.134	21	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:	C(C[6]C[6]O[6])(OC[6])(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]O[6])(OC[6])(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)	123.8860	0.000	1	123.8860	0.000	1	123.7381	1.134	21	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:S[6]-2:C-3:	C-3:	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6]C)(S[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6]C)(S[6]C[6])(COO){1|C<4>,1|N<3>,3|H<1>}	O(CC[6]O)	124.3650	0.000	1	124.3650	0.000	1	123.1257	0.971	4	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:S[6]-2:C-3:	C-3:	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6]O)(S[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6]O)(S[6]C[6])(COO){1|C<3>,1|N<3>,1|S<1>}	O(CC[6]O)	121.9760	0.000	1	121.9760	0.000	1	123.1257	0.971	4	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:S[6]-2:C-3:	C-3:	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]S[6]C)(S[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]S[6]C)(S[6]C[6])(COO){1|C<3>,1|S<2>}	O(CC[6]O)	123.0810	0.225	2	123.0810	0.051	2	123.1257	0.971	4	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:N[6]-2:C-3:	C-3:	C(C[6]N[6]2)(OC)(O)	C[6](N[6]C[6a]N[6])(N[6]N[6])(COO)	O(CC[6]O)	C(C[6]N[6]2)(OC)(O)	C[6](N[6]C[6a]N[6])(N[6]N[6])(COO){4|C<3>}	O(CC[6]O)	122.8780	0.000	1	122.8780	0.000	1	119.6463	3.164	15	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:N[6]-2:C-3:	C-3:	C(C[6]N[6]2)(OC)(O)	C[6](N[6]N[6]H)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]N[6]2)(OC)(O)	C[6](N[6]N[6]H)(N[6]C[6])(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	122.8715	0.187	2	122.8715	0.035	2	119.6463	3.164	15	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:N[6]-2:C-3:	C-3:	C(C[6]N[6]2)(OCo)(O)	C[6](N[6]C[6]Co)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]N[6]2)(OCo)(O)	C[6](N[6]C[6]Co)(N[6]C[6])(COO){1|C<3>,2|H<1>}	O(CC[6]O)	120.3550	0.000	1	120.3550	0.000	1	119.6463	3.164	15	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:N[6]-2:C-3:	C-3:	C(C[6]N[6]2)(OCo)(O)	C[6](N[6]N[6]Co)(N[6]N[6])(COO)	O(CC[6]O)	C(C[6]N[6]2)(OCo)(O)	C[6](N[6]N[6]Co)(N[6]N[6])(COO){1|C<3>,2|C<4>}	O(CC[6]O)	119.0155	0.176	2	119.0155	0.031	2	119.6463	3.164	15	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:N[6]-2:C-3:	C-3:	C(C[6]N[6]2)(OCu)(O)	C[6](N[6]C[6]Cu)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]N[6]2)(OCu)(O)	C[6](N[6]C[6]Cu)(N[6]C[6])(COO){1|C<3>,2|H<1>}	O(CC[6]O)	118.2330	0.000	1	118.2330	0.000	1	119.6463	3.164	15	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:N[6]-2:C-3:	C-3:	C(C[6]N[6]2)(OFe)(O)	C[6](N[6]N[6]Fe)(N[6]N[6])(COO)	O(CC[6]O)	C(C[6]N[6]2)(OFe)(O)	C[6](N[6]N[6]Fe)(N[6]N[6])(COO){1|C<3>,2|C<4>}	O(CC[6]O)	118.4265	0.403	4	118.4265	0.162	4	119.6463	3.164	15	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:N[6]-2:C-3:	C-3:	C(C[6]N[6]2)(OIr)(O)	C[6](N[6]C[6]Ir)(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]N[6]2)(OIr)(O)	C[6](N[6]C[6]Ir)(N[6]C[6])(COO){1|C<3>,2|H<1>}	O(CC[6]O)	119.0210	1.066	2	119.0210	1.137	2	119.6463	3.164	15	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:N[6]-2:C-3:	C-3:	C(C[6]N[6]2)(ONi)(O)	C[6](N[6]N[6]Ni)(N[6]N[6])(COO)	O(CC[6]O)	C(C[6]N[6]2)(ONi)(O)	C[6](N[6]N[6]Ni)(N[6]N[6])(COO){1|C<3>,2|C<4>}	O(CC[6]O)	118.8530	0.260	2	118.8530	0.068	2	119.6463	3.164	15	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:	C[6]-3:S-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:	C(C[6]C[6]O[6])(SC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COS)	O(CC[6]S)	C(C[6]C[6]O[6])(SC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COS){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]S)	123.0460	0.000	1	123.0460	0.000	1	123.0460	0.000	1	122.1801	5.772	76	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:N-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	120.0380	0.000	1	120.1207	1.376	6	120.0435	1.257	14	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:N-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Co<6>,1|C<3>,1|H<1>}	O(CC[6]N)	121.0955	1.911	2	120.1207	1.376	6	120.0435	1.257	14	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:N-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|O<1>,2|C<3>}	O(CC[6]N)	119.6205	0.258	2	120.1207	1.376	6	120.0435	1.257	14	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:N-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Re<6>,1|C<3>,1|H<1>}	O(CC[6]N)	119.2540	0.000	1	120.1207	1.376	6	120.0435	1.257	14	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:N-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[6a])(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC[6a])(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO){1|C<3>,2|C<4>}	O(CC[6]N)	121.1600	0.071	2	121.1600	0.005	2	120.0435	1.257	14	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:N-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]N)	118.9030	0.000	1	119.5360	2.428	3	120.0435	1.257	14	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:N-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Cu<5>,1|C<3>,1|H<1>}	O(CC[6]N)	121.3110	0.000	1	119.5360	2.428	3	120.0435	1.257	14	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:N-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Ru<6>,1|C<3>,1|H<1>}	O(CC[6]N)	118.3940	0.000	1	119.5360	2.428	3	120.0435	1.257	14	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:N-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NH)(O)	C[6](C[6]C[6]H)2(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NH)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	O(CC[6]N)	120.2710	0.000	1	120.2710	0.000	1	120.0435	1.257	14	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:N-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NN)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NN)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]N)	118.9800	0.000	1	118.9800	0.000	1	120.0435	1.257	14	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:N-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NN)(O)	C[6](C[6]C[6]H)2(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NN)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	O(CC[6]N)	119.7060	0.000	1	119.7060	0.000	1	120.0435	1.257	14	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:N-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6])(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6])(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO){2|C<3>,2|O<1>}	O(CC[6]N)	121.4070	1.045	3	121.4070	1.092	3	121.0447	0.752	7	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:N-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a])(O)	C[6](C[6]C[5a,6]O)(N[6]S[6]C)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a])(O)	C[6](C[6]C[5a,6]O)(N[6]S[6]C)(CNO){1|C<3>,1|S<2>,2|O<1>}	O(CC[6]N)	121.8010	0.000	1	121.8010	0.000	1	121.0447	0.752	7	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:N-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a])(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a])(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO){2|C<3>,2|O<1>}	O(CC[6]N)	120.4303	0.340	3	120.4303	0.116	3	121.0447	0.752	7	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:N-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NPt)(O)	C[6](N[6]C[6,6a]Pt)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NPt)(O)	C[6](N[6]C[6,6a]Pt)(C[6]N[6]H)(CNO){2|C<3>}	O(CC[6]N)	120.8810	0.000	1	120.8810	0.000	1	120.9445	0.008	2	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:N-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NRu)(O)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NRu)(O)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	121.0080	0.000	1	121.0080	0.000	1	120.9445	0.008	2	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	As[6]-3:C[6]-3:C-3:	C-3:	C(C[6]As[6]C[6])(OC)(O)	C[6](As[6]C[6]C)(C[6]As[6]C)(COO)	O(CC[6]O)	C(C[6]As[6]C[6])(OC)(O)	C[6](As[6]C[6]C)(C[6]As[6]C)(COO){1|C<4>,2|C<3>}	O(CC[6]O)	123.9527	0.831	10	123.2424	1.407	22	123.2424	1.407	22	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	As[6]-3:C[6]-3:C-3:	C-3:	C(C[6]As[6]C[6])(OC)(O)	C[6](As[6]C[6]C)(C[6]As[6]C)(COO)	O(CC[6]O)	C(C[6]As[6]C[6])(OC)(O)	C[6](As[6]C[6]C)(C[6]As[6]C)(COO){1|Pt<4>,1|C<4>,2|C<3>}	O(CC[6]O)	122.6505	1.131	12	123.2424	1.407	22	123.2424	1.407	22	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[5,6,6]C[6])(OC)(O)	C[6](C[5,6,6]C[5,5,6,6]C[5,6,6])(C[6]C[6,6]O)(COO)	O(CC[6]O)	C(C[6]C[5,6,6]C[6])(OC)(O)	C[6](C[5,6,6]C[5,5,6,6]C[5,6,6])(C[6]C[6,6]O)(COO){1|H<1>,1|N<4>,1|O<2>,5|C<4>}	O(CC[6]O)	124.5800	0.000	1	124.5800	0.000	1	124.5800	0.000	1	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6,6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,6]C[5])(C[6,6]C[6,6]N[6])(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,6]C[5])(C[6,6]C[6,6]N[6])(COO){1|S<2>,2|C<3>,2|C<4>,4|H<1>}	O(CC[6]O)	125.0607	0.224	3	125.0607	0.050	3	125.0607	0.050	3	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]N[5])(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]N[5])(C[6]C[6]O)(COO){3|H<1>,4|C<4>}	O(CC[6]O)	124.9890	0.000	1	124.9890	0.000	1	120.8624	10.819	7	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]S[5])(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]S[5])(C[6]C[6]C)(COO){1|C<4>,1|H<1>,1|O<2>,2|C<3>,2|O<1>}	O(CC[6]O)	122.9270	0.000	1	122.9270	0.000	1	120.8624	10.819	7	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]S[5])(C[6]C[6a]C[6])(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]S[5])(C[6]C[6a]C[6])(COO){1|C<4>,1|H<1>,1|O<2>,2|O<1>,4|C<3>}	O(CC[6]O)	123.8100	0.000	1	123.8100	0.000	1	120.8624	10.819	7	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OCo)(O)	C[6](C[5,6]N[5,6]N[5])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OCo)(O)	C[6](C[5,6]N[5,6]N[5])(C[6]C[6]H)(COO){1|Co<6>,1|C<3>,1|H<1>,2|N<2>}	O(CC[6]O)	117.0410	0.000	1	117.0410	0.000	1	120.8624	10.819	7	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OH)(O)	C[6](C[5,6]N[5,6]C[5])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OH)(O)	C[6](C[5,6]N[5,6]C[5])(C[6]C[6]H)(COO){1|In<6>,1|C<3>,1|H<1>,1|O<1>,1|O<2>}	O(CC[6]O)	121.7840	0.000	1	121.7840	0.000	1	120.8624	10.819	7	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OIn[5,5])(O)	C[6](C[5,6]N[5,6]C[5])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OIn[5,5])(O)	C[6](C[5,6]N[5,6]C[5])(C[6]C[6]H)(COO){1|In<6>,1|C<3>,1|H<1>,1|O<1>,1|O<2>}	O(CC[6]O)	117.8470	0.000	1	117.8470	0.000	1	120.8624	10.819	7	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OMn)(O)	C[6](C[5,6]N[5,6]N[5])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OMn)(O)	C[6](C[5,6]N[5,6]N[5])(C[6]C[6]H)(COO){1|Mn<6>,1|C<3>,1|H<1>,2|N<2>}	O(CC[6]O)	117.6390	0.000	1	117.6390	0.000	1	120.8624	10.819	7	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[5a,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]N[5a,6]C)(COO)	O(CC[6]O)	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]N[5a,6]C)(COO){1|H<1>,1|S<2>,3|C<3>}	O(CC[6]O)	125.4200	0.000	1	125.4200	0.000	1	124.6996	2.629	7	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[5a,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]O)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]O)	123.9710	0.000	1	123.9710	0.000	1	124.6996	2.629	7	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[5a,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]C)(COO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CC[6]O)	122.4560	0.000	1	122.4560	0.000	1	124.6996	2.629	7	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[5a,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]H)(COO){1|C<4>,1|O<2>,3|C<3>}	O(CC[6]O)	123.0830	0.000	1	123.0830	0.000	1	124.6996	2.629	7	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[5a,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]N)(COO)	O(CC[6]O)	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]N)(COO){1|N<2>,1|N<3>,1|O<2>,2|C<3>}	O(CC[6]O)	124.8230	0.000	1	124.8230	0.000	1	124.6996	2.629	7	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[5a,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]O[6]N)(COO)	O(CC[6]O)	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]O[6]N)(COO){1|N<3>,3|C<3>}	O(CC[6]O)	126.5720	0.228	2	126.5720	0.052	2	124.6996	2.629	7	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(COO){1|O<2>,3|C<4>,3|H<1>}	O(CC[6]O)	125.1010	0.000	1	125.1010	0.000	1	125.1010	0.000	1	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C-3:	C(C[6]C[6,6a]2)(OC[6a])(O)	C[6](C[6,6a]C[6,6a]C[6a])2(COO)	O(CC[6]O)	C(C[6]C[6,6a]2)(OC[6a])(O)	C[6](C[6,6a]C[6,6a]C[6a])2(COO){1|N<3>,2|H<1>,4|C<3>}	O(CC[6]O)	124.0427	0.944	15	124.0427	0.892	15	123.8749	1.283	16	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C-3:	C(C[6]C[6,6a]2)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(COO)	O(CC[6]O)	C(C[6]C[6,6a]2)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(COO){1|N<3>,2|H<1>,4|C<3>}	O(CC[6]O)	121.3580	0.000	1	121.3580	0.000	1	123.8749	1.283	16	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(CC[6]O)	124.7212	1.487	5	124.4744	2.028	20	123.9807	2.678	31	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO){1|C<4>,1|N<3>,1|O<2>,3|C<3>}	O(CC[6]O)	124.0880	0.000	1	124.4744	2.028	20	123.9807	2.678	31	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6]O)	124.0838	1.524	11	124.4744	2.028	20	123.9807	2.678	31	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO){1|N<3>,2|C<3>,2|H<1>}	O(CC[6]O)	125.8890	0.000	1	124.4744	2.028	20	123.9807	2.678	31	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO){1|N<3>,2|C<4>,3|C<3>}	O(CC[6]O)	125.8580	0.000	1	124.4744	2.028	20	123.9807	2.678	31	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO){1|N<3>,2|H<1>,3|C<3>}	O(CC[6]O)	125.1240	0.000	1	124.4744	2.028	20	123.9807	2.678	31	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]N)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]N)(COO){1|H<1>,1|N<2>,3|C<3>}	O(CC[6]O)	124.0570	0.000	1	124.0570	0.000	1	123.9807	2.678	31	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]C)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]O)	124.9570	0.000	1	124.9570	0.000	1	123.9807	2.678	31	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]N[6,6a]C[6a])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]N[6,6a]C[6a])(C[6]C[6]H)(COO){1|H<1>,4|C<3>}	O(CC[6]O)	125.4630	0.000	1	125.4630	0.000	1	123.9807	2.678	31	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6])(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6])(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6]O)	122.1377	1.530	3	122.5176	2.351	7	123.9807	2.678	31	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6])(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6])(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO){1|N<3>,2|C<3>,2|H<1>}	O(CC[6]O)	122.8025	1.700	4	122.5176	2.351	7	123.9807	2.678	31	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6])(OH)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6])(OH)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]H)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)	121.8150	0.000	1	121.8150	0.000	1	123.9807	2.678	31	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6,6a]N[6])(OCo)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]Co)(COO)	O(CC[6]O)	C(C[6]C[6,6a]N[6])(OCo)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]Co)(COO){2|H<1>,3|C<3>}	O(CC[6]O)	120.1280	0.000	1	120.1280	0.000	1	120.5406	1.995	9	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6,6a]N[6])(OCu)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]Cu)(COO)	O(CC[6]O)	C(C[6]C[6,6a]N[6])(OCu)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]Cu)(COO){2|H<1>,3|C<3>}	O(CC[6]O)	120.5355	0.255	2	120.5355	0.065	2	120.5406	1.995	9	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6,6a]N[6])(OFe)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]Fe)(COO)	O(CC[6]O)	C(C[6]C[6,6a]N[6])(OFe)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]Fe)(COO){2|H<1>,3|C<3>}	O(CC[6]O)	119.4090	0.000	1	119.4090	0.000	1	120.5406	1.995	9	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6,6a]N[6])(OMn)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]Mn)(COO)	O(CC[6]O)	C(C[6]C[6,6a]N[6])(OMn)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]Mn)(COO){2|H<1>,3|C<3>}	O(CC[6]O)	119.0240	0.000	1	119.0240	0.000	1	120.5406	1.995	9	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6,6a]N[6])(ONi)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]Ni)(COO)	O(CC[6]O)	C(C[6]C[6,6a]N[6])(ONi)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]Ni)(COO){2|H<1>,3|C<3>}	O(CC[6]O)	120.0810	0.000	1	120.0810	0.000	1	120.5406	1.995	9	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6,6a]N[6])(ORe)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]Re)(COO)	O(CC[6]O)	C(C[6]C[6,6a]N[6])(ORe)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]Re)(COO){2|H<1>,3|C<3>}	O(CC[6]O)	123.9870	0.000	1	123.9870	0.000	1	120.5406	1.995	9	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6,6a]N[6])(OTc)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]Tc)(COO)	O(CC[6]O)	C(C[6]C[6,6a]N[6])(OTc)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]Tc)(COO){2|H<1>,3|C<3>}	O(CC[6]O)	120.5825	0.235	2	120.5825	0.055	2	120.5406	1.995	9	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OBa)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OBa)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO){1|C<4>,2|C<3>}	O(CC[6]O)	117.1465	0.821	2	117.1465	0.674	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C)(C[6]C[6]C)(COO){1|N<3>,3|C<3>}	O(CC[6]O)	123.0020	0.000	1	123.0020	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[6a])(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[6a])(C[6]C[6]C)(COO){2|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	122.7970	0.000	1	122.7970	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C[6a])(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C[6a])(C[6]C[6]C)(COO){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	O(CC[6]O)	124.4730	0.000	1	124.4730	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6])(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6])(C[6]C[6]O)(COO){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	O(CC[6]O)	123.6000	0.000	1	123.6000	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C)(C[6]N[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C)(C[6]N[6]N)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	125.6430	0.000	1	125.6430	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a])(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a])(C[6]C[6]O)(COO){1|O<1>,4|C<3>}	O(CC[6]O)	126.0920	0.000	1	126.0920	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]H)(COO){1|C<4>,4|C<3>}	O(CC[6]O)	123.5260	0.000	1	123.5260	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]C)(COO){1|Co<6>,2|C<3>}	O(CC[6]O)	124.1420	0.000	1	124.1125	0.002	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]C)(COO){1|Zn<6>,2|C<3>}	O(CC[6]O)	124.0830	0.000	1	124.1125	0.002	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]N)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]N)(C[6]N[6]C)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	125.6230	0.000	1	125.6230	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]O)(COO){1|O<1>,2|C<3>}	O(CC[6]O)	124.9095	0.080	2	124.9095	0.006	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]S)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]S)(C[6]N[6]H)(COO){1|C<4>,2|C<3>}	O(CC[6]O)	126.2710	0.000	1	126.2710	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]C)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]C)(C[6]C[6]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)	121.7200	0.000	1	123.3585	5.369	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]C)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]C)(C[6]C[6]H)(COO){1|C<4>,1|N<3>,2|H<1>}	O(CC[6]O)	124.9970	0.000	1	123.3585	5.369	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]C)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]C)(C[6]N[6]C)(COO){1|C<4>,2|C<3>}	O(CC[6]O)	124.3600	0.000	1	124.3600	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]C)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]C)(C[6]N[6]H)(COO){1|Ru<9>,1|C<3>,1|H<1>}	O(CC[6]O)	123.5150	0.000	1	123.5150	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO){1|C<3>,2|N<3>}	O(CC[6]O)	126.2590	0.000	1	126.2590	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Br<1>,1|C<3>,1|C<4>}	O(CC[6]O)	122.7185	0.227	2	123.5280	1.027	69	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	123.2052	0.500	11	123.5280	1.027	69	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6]O)	122.8500	0.576	2	123.5280	1.027	69	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	123.4700	0.000	1	123.5280	1.027	69	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Co<6>,1|C<3>,1|H<1>}	O(CC[6]O)	123.3612	0.459	4	123.5280	1.027	69	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Cr<6>,1|C<3>,1|H<1>}	O(CC[6]O)	123.2460	0.000	1	123.5280	1.027	69	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Cu<5>,1|C<3>,1|H<1>}	O(CC[6]O)	123.6990	0.000	1	123.5280	1.027	69	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Fe<6>,1|C<3>,1|H<1>}	O(CC[6]O)	123.3881	0.695	9	123.5280	1.027	69	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|H<1>,2|C<4>}	O(CC[6]O)	126.2466	1.057	5	123.5280	1.027	69	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Ir<6>,1|C<3>,1|H<1>}	O(CC[6]O)	122.8440	0.464	2	123.5280	1.027	69	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Mn<7>,1|C<3>,1|H<1>}	O(CC[6]O)	123.5047	0.430	3	123.5280	1.027	69	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Mo<6>,1|C<3>,1|H<1>}	O(CC[6]O)	123.2050	0.826	2	123.5280	1.027	69	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Ni<6>,1|C<3>,1|H<1>}	O(CC[6]O)	123.3459	0.637	7	123.5280	1.027	69	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Pd<4>,1|C<3>,1|H<1>}	O(CC[6]O)	123.4408	1.315	4	123.5280	1.027	69	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Pt<4>,1|C<3>,1|H<1>}	O(CC[6]O)	123.6600	0.000	1	123.5280	1.027	69	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Pt<6>,1|C<3>,1|H<1>}	O(CC[6]O)	122.9912	0.718	5	123.5280	1.027	69	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Re<6>,2|C<3>}	O(CC[6]O)	123.5135	0.437	4	123.5280	1.027	69	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Re<8>,1|C<3>,1|H<1>}	O(CC[6]O)	123.8980	0.000	1	123.5280	1.027	69	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Ru<6>,1|C<3>,1|H<1>}	O(CC[6]O)	123.7722	0.906	4	123.5280	1.027	69	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]S)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]S)(COO){1|Mo<6>,1|C<3>,1|H<1>}	O(CC[6]O)	124.0220	0.740	2	124.0220	0.547	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]O[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]O[6]O)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	125.6515	0.595	2	125.6515	0.354	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]P[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]P[6]H)(COO){1|Cu<4>,1|C<3>,1|H<1>}	O(CC[6]O)	124.4970	0.000	1	124.4970	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO){1|C<3>,1|C<4>,1|N<3>}	O(CC[6]O)	123.0062	0.818	4	123.2758	0.583	142	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)	123.2429	0.859	92	123.2758	0.583	142	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO){1|C<3>,1|N<3>}	O(CC[6]O)	124.1940	0.000	1	123.2758	0.583	142	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO){1|C<3>,2|N<3>}	O(CC[6]O)	123.1093	0.458	6	123.2758	0.583	142	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO){1|C<4>,1|H<1>,1|N<3>}	O(CC[6]O)	123.4750	0.478	2	123.2758	0.583	142	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO){1|N<3>,2|C<3>}	O(CC[6]O)	123.3983	0.716	12	123.2758	0.583	142	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO){1|N<3>,2|H<1>}	O(CC[6]O)	123.3574	0.430	24	123.2758	0.583	142	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO){3|N<3>}	O(CC[6]O)	123.6350	0.000	1	123.2758	0.583	142	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]N[6])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]N[6])(C[6]C[6]H)(COO){1|Cu<4>,1|H<1>,1|N<3>,2|C<3>}	O(CC[6]O)	123.7930	0.000	1	123.6918	4.463	5	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]N[6])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]N[6])(C[6]C[6]H)(COO){1|Pd<4>,1|H<1>,1|N<3>,2|C<3>}	O(CC[6]O)	121.9560	0.161	2	123.6918	4.463	5	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]N[6])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]N[6])(C[6]C[6]H)(COO){1|Pt<4>,1|H<1>,1|N<3>,2|C<3>}	O(CC[6]O)	125.3770	2.472	2	123.6918	4.463	5	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]O)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]O)2(COO){1|C<3>,1|O<1>,1|O<2>}	O(CC[6]O)	123.7568	0.575	5	123.7568	0.330	5	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]C)(COO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(CC[6]O)	122.0980	0.000	1	122.0980	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(COO){1|C<2>,1|H<1>,3|C<3>}	O(CC[6]O)	123.7380	0.000	1	124.0508	1.254	5	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(COO){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	O(CC[6]O)	123.6220	0.000	1	124.0508	1.254	5	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(COO){1|H<1>,2|C<3>,2|C<4>}	O(CC[6]O)	125.1690	0.018	2	124.0508	1.254	5	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)	122.5560	0.000	1	124.0508	1.254	5	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]H)(COO){1|H<1>,2|C<3>,2|C<4>}	O(CC[6]O)	125.2450	0.113	2	125.2450	0.013	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6])(C[6]C[6]H)(COO){1|C<4>,4|C<3>}	O(CC[6]O)	126.6090	0.000	1	126.6090	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]O[6])(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]O[6])(C[6]C[6]O)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)	125.2605	1.032	2	125.2605	1.064	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]S[6])(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]S[6])(C[6]C[6]O)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)	124.2000	0.000	1	124.2000	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]C)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]C)(C[6]N[6]H)(COO){1|C<4>,1|S<4>}	O(CC[6]O)	123.6560	0.000	1	123.6560	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]C)(C[6]N[6]S)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]C)(C[6]N[6]S)(COO){1|C<3>,1|C<4>}	O(CC[6]O)	123.7030	0.000	1	123.7030	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]O[6]C)(C[6]O[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]O[6]C)(C[6]O[6]O)(COO){1|C<4>}	O(CC[6]O)	124.0470	0.000	1	124.0470	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]O[6]Cr)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]O[6]Cr)(C[6]C[6]H)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	120.7810	0.000	1	120.7810	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]Si[6]C)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]Si[6]C)(C[6]C[6]C)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[6]O)	124.9530	0.000	1	124.9530	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC[3])(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC[3])(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)	122.6620	0.000	1	122.6620	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC[6a])(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC[6a])(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Hg<4>,1|C<3>,1|H<1>}	O(CC[6]O)	124.8891	0.991	19	124.8891	0.982	19	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC[6a])(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC[6a])(O)	C[6](C[6]C[6]H)2(COO){1|N<3>,2|H<1>}	O(CC[6]O)	123.9257	1.568	10	123.9257	2.459	10	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OCa)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OCa)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO){1|C<4>,2|C<3>}	O(CC[6]O)	116.4577	0.551	3	116.4577	0.303	3	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OCd)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OCd)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]O)(COO){2|C<3>}	O(CC[6]O)	115.8330	0.000	1	115.8330	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OCd)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OCd)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO){1|Cd<6>,1|C<3>,1|H<1>}	O(CC[6]O)	117.2460	0.000	1	117.2460	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OCd)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OCd)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|C<3>,1|H<1>,1|O<1>}	O(CC[6]O)	118.0570	0.000	1	117.6280	0.368	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OCd)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OCd)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Cd<6>,1|C<3>,1|H<1>}	O(CC[6]O)	117.1990	0.000	1	117.6280	0.368	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OCo)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OCo)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO){1|C<4>,2|C<3>}	O(CC[6]O)	117.6818	0.619	5	117.6818	0.384	5	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OCo)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OCo)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO){1|Co<6>,1|C<3>,1|H<1>}	O(CC[6]O)	117.2090	0.000	1	117.1965	0.000	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OCo)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OCo)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	117.1840	0.000	1	117.1965	0.000	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OCo)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OCo)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	117.1320	0.000	1	117.4380	0.187	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OCo)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OCo)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Co<6>,1|C<3>,1|H<1>}	O(CC[6]O)	117.7440	0.000	1	117.4380	0.187	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OCo)(O)	C[6](C[6]C[6]H)(C[6]N[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OCo)(O)	C[6](C[6]C[6]H)(C[6]N[6]O)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	117.4330	0.037	2	117.4330	0.001	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OCo)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OCo)(O)	C[6](C[6]C[6]H)2(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)	118.6360	0.000	1	118.6360	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OCo)(O)	C[6](C[6]N[6]H)(C[6]N[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OCo)(O)	C[6](C[6]N[6]H)(C[6]N[6]O)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	117.1725	1.009	2	117.1725	1.018	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OCu)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OCu)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO){1|C<4>,2|C<3>}	O(CC[6]O)	118.7877	0.527	10	118.7877	0.278	10	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OCu)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OCu)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO){1|N<3>,2|H<1>}	O(CC[6]O)	117.8305	1.336	2	117.8305	1.784	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OCu)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OCu)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO){1|Cu<5>,1|C<3>,1|H<1>}	O(CC[6]O)	116.5280	0.201	2	116.5280	0.040	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OFe)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]2)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OFe)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]2)(COO){1|O<1>,4|C<3>}	O(CC[6]O)	115.3995	0.480	2	115.3995	0.231	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OFe)(O)	C[6](C[6]N[6]H)(C[6]N[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OFe)(O)	C[6](C[6]N[6]H)(C[6]N[6]O)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	117.5710	0.000	1	117.5710	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[5,6]C)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[5,6]C)(C[6]C[6]O)(COO){1|C<3>,3|C<4>}	O(CC[6]O)	123.0600	0.000	1	123.0600	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6]O)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6]O)(C[6]C[6]O)(COO){1|C<4>,2|C<3>}	O(CC[6]O)	121.0910	0.000	1	121.0910	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]C)(COO){1|Co<6>,2|C<3>}	O(CC[6]O)	119.8710	0.000	1	119.3058	2.912	5	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]C)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	121.9660	0.000	1	119.3058	2.912	5	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]C)(COO){1|Zn<6>,2|C<3>}	O(CC[6]O)	118.2307	0.626	3	119.3058	2.912	5	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO){1|C<4>,2|C<3>}	O(CC[6]O)	122.4532	1.823	4	122.4532	3.325	4	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6a]S)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6a]S)(C[6]N[6]H)(COO){1|C<4>,2|C<3>}	O(CC[6]O)	121.8390	0.000	1	121.8390	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]2)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]2)(C[6]N[6]H)(COO){2|H<1>,3|C<3>}	O(CC[6]O)	122.3220	0.000	1	122.3220	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]C)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]C)(C[6]C[6]H)(COO){1|N<3>,2|H<1>}	O(CC[6]O)	120.5070	0.000	1	120.5070	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]C)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]C)(C[6]N[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	120.3220	0.264	2	120.3220	0.070	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]C)(C[6]O[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]C)(C[6]O[6]O)(COO){1|C<4>,2|H<1>}	O(CC[6]O)	123.4855	0.872	2	123.4855	0.760	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]F)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]F)(C[6]C[6]O)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	119.7930	0.000	1	119.7930	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]C[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]C[6]N)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	122.6700	0.000	1	122.6700	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO){1|C<3>,1|H<1>,1|I<1>}	O(CC[6]O)	122.6890	0.000	1	121.9700	0.934	29	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO){1|C<3>,2|N<3>}	O(CC[6]O)	121.9756	0.850	25	121.9700	0.934	29	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	122.8405	0.217	2	121.9700	0.934	29	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO){1|N<3>,2|C<3>}	O(CC[6]O)	119.3720	0.000	1	121.9700	0.934	29	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO){1|Co<6>,1|C<3>,1|H<1>}	O(CC[6]O)	117.6590	1.737	2	119.0744	3.260	5	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO){1|Cu<6>,1|C<3>,1|H<1>}	O(CC[6]O)	118.7400	0.000	1	119.0744	3.260	5	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	119.9880	0.000	1	119.0744	3.260	5	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO){1|Zn<6>,1|C<3>,1|H<1>}	O(CC[6]O)	121.3260	0.000	1	119.0744	3.260	5	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Br<1>,1|Zn<6>,1|C<3>}	O(CC[6]O)	121.7630	0.450	2	121.7278	2.643	67	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	119.4490	0.000	1	121.7278	2.643	67	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|C<3>,1|H<1>,1|O<1>}	O(CC[6]O)	121.3620	0.000	1	121.7278	2.643	67	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|C<3>,1|H<1>,1|P<4>}	O(CC[6]O)	122.6430	0.000	1	121.7278	2.643	67	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	121.8695	1.160	23	121.7278	2.643	67	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Cd<6>,1|C<3>,1|H<1>}	O(CC[6]O)	119.7225	2.320	2	121.7278	2.643	67	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Co<6>,1|C<3>,1|H<1>}	O(CC[6]O)	121.7950	1.817	2	121.7278	2.643	67	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Cu<4>,1|C<3>,1|H<1>}	O(CC[6]O)	121.0910	2.737	2	121.7278	2.643	67	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Cu<5>,1|C<3>,1|H<1>}	O(CC[6]O)	123.8390	0.290	2	121.7278	2.643	67	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Cu<6>,1|C<3>,1|H<1>}	O(CC[6]O)	121.3650	0.000	1	121.7278	2.643	67	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Fe<6>,1|C<3>,1|H<1>}	O(CC[6]O)	122.6538	1.006	4	121.7278	2.643	67	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|H<1>,1|N<3>}	O(CC[6]O)	121.3960	0.000	1	121.7278	2.643	67	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	121.1530	0.000	1	121.7278	2.643	67	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Pd<4>,1|C<3>,1|H<1>}	O(CC[6]O)	122.6794	0.541	5	121.7278	2.643	67	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Pd<4>,1|C<3>}	O(CC[6]O)	119.2240	0.000	1	121.7278	2.643	67	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Pd<4>,2|C<3>}	O(CC[6]O)	121.7245	1.450	2	121.7278	2.643	67	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Pt<4>,1|C<3>,1|H<1>}	O(CC[6]O)	118.8383	3.183	4	121.7278	2.643	67	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Pt<6>,1|C<3>,1|H<1>}	O(CC[6]O)	120.8920	2.396	2	121.7278	2.643	67	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Pt<6>,2|C<3>}	O(CC[6]O)	122.9345	0.616	2	121.7278	2.643	67	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Re<6>,1|C<3>,1|H<1>}	O(CC[6]O)	121.1765	0.378	2	121.7278	2.643	67	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Rh<8>,1|C<3>,1|H<1>}	O(CC[6]O)	123.0180	0.164	4	121.7278	2.643	67	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Ru<6>,1|C<3>,1|H<1>}	O(CC[6]O)	122.4300	0.419	2	121.7278	2.643	67	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]N)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	123.0806	0.877	13	123.0806	0.769	13	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]P)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]P)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	121.8260	1.106	2	121.8260	1.223	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]S)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]S)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	121.3830	0.338	3	121.3830	0.114	3	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)	122.3022	1.285	46	121.8167	2.712	119	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO){1|C<4>,1|H<1>,1|N<3>}	O(CC[6]O)	122.9245	0.497	2	121.8167	2.712	119	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO){1|H<1>,1|N<3>,1|P<4>}	O(CC[6]O)	121.0070	0.000	1	121.8167	2.712	119	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO){1|N<3>,2|C<3>}	O(CC[6]O)	122.5819	0.374	7	121.8167	2.712	119	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO){1|N<3>,2|H<1>}	O(CC[6]O)	121.2228	1.870	58	121.8167	2.712	119	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO){3|N<3>}	O(CC[6]O)	122.8874	0.529	5	121.8167	2.712	119	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]N[5,6]H)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]N[5,6]H)(C[6]C[6]H)(COO){1|In<6>,1|C<3>,1|H<1>}	O(CC[6]O)	121.5900	0.000	1	121.5900	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]N[6]H)(C[6]N[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]N[6]H)(C[6]N[6]O)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	123.2840	0.000	1	123.0195	0.123	4	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]N[6]H)(C[6]N[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]N[6]H)(C[6]N[6]O)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	122.9313	0.371	3	123.0195	0.123	4	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]N[6]Se)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]N[6]Se)(C[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	121.1100	0.000	1	121.1100	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OMg)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OMg)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO){1|C<4>,2|C<3>}	O(CC[6]O)	116.7350	0.000	1	116.7350	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OMg)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OMg)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Ru<6>,1|C<3>,1|H<1>}	O(CC[6]O)	117.5690	0.000	1	117.5690	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OMg)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OMg)(O)	C[6](C[6]C[6]H)2(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)	117.2320	0.000	1	116.6905	0.586	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OMg)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OMg)(O)	C[6](C[6]C[6]H)2(COO){1|N<3>,2|H<1>}	O(CC[6]O)	116.1490	0.000	1	116.6905	0.586	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OMg)(O)	C[6](C[6]N[6,6a]O)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OMg)(O)	C[6](C[6]N[6,6a]O)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	116.3000	0.000	1	116.3000	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OMn)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OMn)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]O)(COO){2|C<3>}	O(CC[6]O)	116.1460	0.000	1	116.1460	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OMn)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OMn)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO){1|C<4>,2|C<3>}	O(CC[6]O)	117.2885	0.294	4	117.2885	0.087	4	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OMn)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OMn)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Mn<6>,1|C<3>,1|H<1>}	O(CC[6]O)	118.2870	0.190	2	118.2870	0.036	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OMn)(O)	C[6](C[6]C[6]H)(C[6]N[6]S)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OMn)(O)	C[6](C[6]C[6]H)(C[6]N[6]S)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	115.9045	0.811	2	115.9045	0.658	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OMn)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OMn)(O)	C[6](C[6]C[6]H)2(COO){1|N<3>,2|H<1>}	O(CC[6]O)	117.5430	0.000	1	117.5430	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OMn)(O)	C[6](C[6]N[6]H)(C[6]N[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OMn)(O)	C[6](C[6]N[6]H)(C[6]N[6]O)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	119.1130	0.000	1	119.1130	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(ONi)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(ONi)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO){1|C<4>,2|C<3>}	O(CC[6]O)	117.8590	0.000	1	117.8590	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(ONi)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(ONi)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	117.7750	0.000	1	117.7750	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(ONi)(O)	C[6](C[6]C[6]H)(C[6]N[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(ONi)(O)	C[6](C[6]C[6]H)(C[6]N[6]O)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	117.0230	0.000	1	117.0230	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(ONi)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(ONi)(O)	C[6](C[6]C[6]H)2(COO){1|N<3>,2|H<1>}	O(CC[6]O)	117.5300	0.610	4	117.5300	0.372	4	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OPt)(O)	C[6](C[6]N[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OPt)(O)	C[6](C[6]N[6]H)2(COO){1|Pt<4>,1|C<3>}	O(CC[6]O)	120.5457	0.571	3	120.5457	0.326	3	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(ORh)(O)	C[6](C[6]C[6]H)(C[6]N[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(ORh)(O)	C[6](C[6]C[6]H)(C[6]N[6]O)(COO){1|Rh<8>,1|C<3>,1|H<1>}	O(CC[6]O)	118.8260	0.180	2	118.8260	0.032	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(ORu)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(ORu)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO){1|C<4>,2|C<3>}	O(CC[6]O)	118.3930	0.171	2	118.3930	0.029	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(ORu)(O)	C[6](C[6]C[6,6a]S)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(ORu)(O)	C[6](C[6]C[6,6a]S)(C[6]N[6]H)(COO){1|C<4>,2|C<3>}	O(CC[6]O)	115.1840	0.000	1	115.1840	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OSn)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OSn)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO){1|C<4>,2|C<3>}	O(CC[6]O)	119.6690	0.000	1	119.6690	0.000	1	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OZn)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OZn)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO){1|C<4>,2|C<3>}	O(CC[6]O)	118.1130	1.017	4	118.1130	1.034	4	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OZn)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OZn)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Zn<5>,1|C<3>,1|H<1>}	O(CC[6]O)	117.8305	0.187	2	117.8305	0.035	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OZn)(O)	C[6](C[6]C[6]H)(C[6]N[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OZn)(O)	C[6](C[6]C[6]H)(C[6]N[6]O)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	117.5870	0.223	2	117.5870	0.050	2	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OZn)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OZn)(O)	C[6](C[6]C[6]H)2(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)	120.7955	3.047	2	120.4305	3.342	4	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OZn)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)	C(C[6]C[6]2)(OZn)(O)	C[6](C[6]C[6]H)2(COO){1|O<1>,2|C<3>}	O(CC[6]O)	120.0655	0.456	2	120.4305	3.342	4	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OZn)(O)	C[6](C[6]C[6]O)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OZn)(O)	C[6](C[6]C[6]O)(C[6]N[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	117.8320	0.583	2	118.0970	0.380	3	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OZn)(O)	C[6](C[6]C[6]O)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OZn)(O)	C[6](C[6]C[6]O)(C[6]N[6]H)(COO){1|C<3>,2|C<4>}	O(CC[6]O)	118.6270	0.000	1	118.0970	0.380	3	122.0839	5.440	642	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OBi)(O)	C[6](C[6]C[6]O)(N[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OBi)(O)	C[6](C[6]C[6]O)(N[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	116.3570	0.000	1	116.3570	0.000	1	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[5,6]C)(N[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[5,6]C)(N[6]C[6]H)(COO){1|N<3>,3|C<3>}	O(CC[6]O)	122.4360	0.000	1	122.4360	0.000	1	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(COO){2|C<3>,2|O<1>}	O(CC[6]O)	122.8122	1.109	12	122.8122	1.229	12	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]H)(COO){2|C<3>,2|O<1>}	O(CC[6]O)	123.0545	0.303	2	123.0545	0.092	2	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]C)(N[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]C)(N[6]C[6]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)	122.7900	1.038	2	122.7900	1.078	2	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]C)(N[6]C[6]S)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]C)(N[6]C[6]S)(COO){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)	124.8550	0.000	1	123.9530	1.627	2	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]C)(N[6]C[6]S)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]C)(N[6]C[6]S)(COO){1|H<1>,3|C<3>}	O(CC[6]O)	123.0510	0.000	1	123.9530	1.627	2	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	120.5217	3.124	3	120.5217	9.762	3	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]N[6]H)(N[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]N[6]H)(N[6]C[6]C)(COO){2|C<4>,2|H<1>}	O(CC[6]O)	124.7360	0.000	1	124.7360	0.000	1	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]O[6]H)(N[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]O[6]H)(N[6]C[6]C)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	124.7770	0.000	1	124.7770	0.000	1	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCd)(O)	C[6](C[6]C[6]Cl)(N[6]C[6]Cd)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCd)(O)	C[6](C[6]C[6]Cl)(N[6]C[6]Cd)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)	118.6175	0.548	2	118.6175	0.300	2	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCo)(O)	C[6](C[6]C[6,6a]H)(N[6]C[6]Co)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCo)(O)	C[6](C[6]C[6,6a]H)(N[6]C[6]Co)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	116.4980	0.000	1	116.4980	0.000	1	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCu)(O)	C[6](C[6]C[6]Cl)(N[6]C[6]Cu)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCu)(O)	C[6](C[6]C[6]Cl)(N[6]C[6]Cu)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)	118.0110	0.028	2	118.0110	0.001	2	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OFe)(O)	C[6](C[6]C[6,6a]H)(N[6]C[6]Fe)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OFe)(O)	C[6](C[6]C[6,6a]H)(N[6]C[6]Fe)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	116.8570	0.000	1	116.8570	0.000	1	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OFe)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OFe)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	116.3250	0.000	1	116.3250	0.000	1	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(COO){2|C<3>,2|O<1>}	O(CC[6]O)	120.9710	0.081	2	120.9710	0.006	2	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	121.3850	0.223	2	120.8770	3.956	21	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO){1|C<3>,1|H<1>,1|P<4>}	O(CC[6]O)	120.6720	0.000	1	120.8770	3.956	21	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	121.2481	2.532	11	120.8770	3.956	21	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	120.6168	1.020	5	120.8770	3.956	21	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO){1|O<2>,2|C<3>}	O(CC[6]O)	119.0810	1.397	2	120.8770	3.956	21	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)	119.5705	0.142	2	119.1312	0.519	4	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	119.3100	0.000	1	119.1312	0.519	4	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	118.0740	0.000	1	119.1312	0.519	4	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]P)(N[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]P)(N[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	120.3860	0.000	1	120.3860	0.000	1	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OMg)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OMg)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	116.7535	1.214	2	116.7535	1.474	2	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OMn)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OMn)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)	114.3860	0.000	1	114.3860	0.000	1	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ONi)(O)	C[6](C[6]C[6,6a]H)(N[6]C[6]Ni)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ONi)(O)	C[6](C[6]C[6,6a]H)(N[6]C[6]Ni)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	116.6060	0.000	1	116.6060	0.000	1	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ONi)(O)	C[6](C[6]C[6]Cl)(N[6]C[6]Ni)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ONi)(O)	C[6](C[6]C[6]Cl)(N[6]C[6]Ni)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)	117.8415	0.121	2	117.8415	0.015	2	120.6606	7.034	66	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[3x6]-3:C[6]-3:C-3:	C-3:	C(C[6]N[3x6]C[6])(OC)(O)	C[6](N[3x6]C[3x6]2)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]N[3x6]C[6])(OC)(O)	C[6](N[3x6]C[3x6]2)(C[6]C[6]C)(COO){2|C<3>,3|C<4>,3|H<1>}	O(CC[6]O)	125.1360	0.000	1	125.1360	0.000	1	125.1360	0.000	1	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[4,6]-3:C[6]-3:C-3:	C-3:	C(C[6]N[4,6]C[6])(OH)(O)	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]N[4,6]C[6])(OH)(O)	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]C)(COO){1|C<4>,1|O<1>,1|S<2>,3|H<1>}	O(CC[6]O)	122.4200	0.416	2	122.4200	0.173	2	122.4200	0.173	2	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[5,6]-3:C[6]-3:C-3:	C-3:	C(C[6]N[5,6]C[6])(OC)(O)	C[6](N[5,6]C[5,6a]C[5,6])(C[6]C[5,6]C)(COO)	O(CC[6]O)	C(C[6]N[5,6]C[6])(OC)(O)	C[6](N[5,6]C[5,6a]C[5,6])(C[6]C[5,6]C)(COO){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	O(CC[6]O)	123.5460	0.000	1	123.5460	0.000	1	124.3037	0.675	3	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[5,6]-3:C[6]-3:C-3:	C-3:	C(C[6]N[5,6]C[6])(OC)(O)	C[6](N[5,6]C[5,6a]C[5,6])(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]N[5,6]C[6])(OC)(O)	C[6](N[5,6]C[5,6a]C[5,6])(C[6]C[6]C)(COO){1|C<4>,1|H<1>,1|N<3>,2|C<2>,2|C<3>}	O(CC[6]O)	124.1880	0.000	1	124.1880	0.000	1	124.3037	0.675	3	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[5,6]-3:C[6]-3:C-3:	C-3:	C(C[6]N[5,6]C[6])(OC)(O)	C[6](N[5,6]N[5,6]C[5])(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]N[5,6]C[6])(OC)(O)	C[6](N[5,6]N[5,6]C[5])(C[6]C[6]O)(COO){1|O<1>,2|H<1>,3|C<4>}	O(CC[6]O)	125.1770	0.000	1	125.1770	0.000	1	124.3037	0.675	3	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[5a,6]-3:C[6]-3:C-3:	C-3:	C(C[6]N[5a,6]C[6])(OC)(O)	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]H)(COO)	O(CC[6]O)	C(C[6]N[5a,6]C[6])(OC)(O)	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]H)(COO){3|C<3>,3|C<4>}	O(CC[6]O)	124.3970	0.000	1	124.3970	0.000	1	124.3970	0.000	1	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6,6]-3:C[6]-3:C-3:	C-3:	C(C[6]N[6,6]C[6])(OC)(O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[5,6]C)(COO)	O(CC[6]O)	C(C[6]N[6,6]C[6])(OC)(O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[5,6]C)(COO){1|N<3>,2|H<1>,4|C<3>}	O(CC[6]O)	122.5640	0.000	1	122.5640	0.000	1	123.1670	0.727	2	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6,6]-3:C[6]-3:C-3:	C-3:	C(C[6]N[6,6]C[6])(OC)(O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]N[6,6]C[6])(OC)(O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]C)(COO){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)	123.7700	0.000	1	123.7700	0.000	1	123.1670	0.727	2	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OAg)(O)	C[6](N[6]C[6,6a]Ag)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OAg)(O)	C[6](N[6]C[6,6a]Ag)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	116.6890	0.000	1	116.6890	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OAl)(O)	C[6](N[6]C[6]Al)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OAl)(O)	C[6](N[6]C[6]Al)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	120.7100	0.465	4	120.8568	0.576	6	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OAl)(O)	C[6](N[6]C[6]Al)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OAl)(O)	C[6](N[6]C[6]Al)(C[6]C[6]H)(COO){3|C<3>}	O(CC[6]O)	121.1505	1.405	2	120.8568	0.576	6	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OBi)(O)	C[6](N[6]C[6,6a]Bi)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OBi)(O)	C[6](N[6]C[6,6a]Bi)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	119.6950	1.278	2	119.6950	1.634	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OBi)(O)	C[6](N[6]C[6]Bi)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OBi)(O)	C[6](N[6]C[6]Bi)(C[6]C[6]O)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	118.5125	0.845	2	118.5125	0.714	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OBi)(O)	C[6](N[6]C[6]Bi)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OBi)(O)	C[6](N[6]C[6]Bi)(C[6]N[6]H)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	116.9535	2.048	2	116.9535	4.196	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[5,6]C[6a])(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[5,6]C[6a])(C[6]C[6]C)(COO){6|C<3>}	O(CC[6]O)	123.3120	0.000	1	123.3120	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[5,6]S)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[5,6]S)(C[6]C[6]H)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)	124.0610	0.000	1	124.0610	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[5a,6]H)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[5a,6]H)(C[6]C[6]H)(COO){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	O(CC[6]O)	123.6100	0.000	1	123.6100	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6]S)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6]S)(C[6]C[6]H)(COO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)	124.4020	0.000	1	124.4020	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	121.9025	1.418	2	121.9025	2.010	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]C)(COO){1|H<1>,3|C<3>}	O(CC[6]O)	124.1070	0.000	1	124.7370	0.794	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]C)(COO){1|N<3>,2|C<3>}	O(CC[6]O)	125.3670	0.000	1	124.7370	0.794	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	122.2335	0.387	2	122.2335	0.150	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	124.0327	1.395	4	124.0327	1.947	4	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	123.8090	2.066	2	123.8090	4.269	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[5,6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[5,6]C)(COO){1|C<4>,1|H<1>,5|C<3>}	O(CC[6]O)	123.4560	0.000	1	122.7197	0.882	3	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[5,6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[5,6]C)(COO){6|C<3>}	O(CC[6]O)	122.3515	0.975	2	122.7197	0.882	3	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(COO){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	O(CC[6]O)	124.0060	0.000	1	122.4687	1.806	22	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(COO){1|H<1>,1|N<3>,4|C<3>}	O(CC[6]O)	123.1285	1.091	8	122.4687	1.806	22	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(COO){1|N<3>,3|C<3>,3|H<1>}	O(CC[6]O)	121.9444	1.296	13	122.4687	1.806	22	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCa)(O)	C[6](N[6]C[6]Ca)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCa)(O)	C[6](N[6]C[6]Ca)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	117.3103	0.415	3	117.3103	0.172	3	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCa)(O)	C[6](N[6]N[6]Ca)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCa)(O)	C[6](N[6]N[6]Ca)(C[6]C[6]H)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	115.9490	0.000	1	115.9490	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCd)(O)	C[6](N[6]C[6]Cd)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCd)(O)	C[6](N[6]C[6]Cd)(C[6]C[6]C)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	116.0110	0.000	1	116.0110	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCd)(O)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCd)(O)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	117.6145	0.279	4	117.4067	0.443	35	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCd)(O)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCd)(O)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	117.5574	0.648	9	117.4067	0.443	35	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCd)(O)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCd)(O)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	117.1259	0.645	18	117.4067	0.443	35	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCd)(O)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCd)(O)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(COO){1|O<2>,2|C<3>}	O(CC[6]O)	118.1232	0.422	4	117.4067	0.443	35	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCd)(O)	C[6](N[6]C[6]Cd)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCd)(O)	C[6](N[6]C[6]Cd)(C[6]N[6]H)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	116.8505	0.333	2	116.8505	0.111	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6,6a]Co)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6,6a]Co)(C[6]C[6]C)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	118.3835	1.928	2	118.3835	3.718	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6,6a]Co)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6,6a]Co)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	118.8803	1.122	4	118.8803	1.259	4	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6]Co)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6]Co)(C[6]C[6]C)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	118.1163	1.854	3	118.1163	3.438	3	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	119.5456	2.595	27	119.0788	3.006	91	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	118.9015	1.225	57	119.0788	3.006	91	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(COO){1|N<2>,2|H<1>}	O(CC[6]O)	117.7550	0.000	1	119.0788	3.006	91	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(COO){1|O<2>,2|C<3>}	O(CC[6]O)	119.1485	0.013	2	119.0788	3.006	91	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(COO){3|C<3>}	O(CC[6]O)	118.7515	0.730	4	119.0788	3.006	91	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6]Co)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6]Co)(C[6]N[6]C)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	117.9447	0.684	3	117.9447	0.468	3	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6]Co)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6]Co)(C[6]N[6]H)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	118.5253	0.783	3	118.2230	0.774	4	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6]Co)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6]Co)(C[6]N[6]H)(COO){1|Re<6>,1|C<3>,1|H<1>}	O(CC[6]O)	117.3160	0.000	1	118.2230	0.774	4	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6]Co)(C[6]N[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]C[6]Co)(C[6]N[6]N)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	117.7220	0.000	1	117.7220	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]N[6]Co)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]N[6]Co)(C[6]C[6]H)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	117.1310	0.000	1	116.9030	0.111	3	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]N[6]Co)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCo)(O)	C[6](N[6]N[6]Co)(C[6]C[6]H)(COO){1|Co<6>,1|C<3>,1|H<1>}	O(CC[6]O)	116.7890	0.380	2	116.9030	0.111	3	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCr)(O)	C[6](N[6]C[6]Cr)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCr)(O)	C[6](N[6]C[6]Cr)(C[6]C[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	121.6730	0.000	1	121.0631	0.601	24	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCr)(O)	C[6](N[6]C[6]Cr)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCr)(O)	C[6](N[6]C[6]Cr)(C[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	119.9610	0.406	2	121.0631	0.601	24	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCr)(O)	C[6](N[6]C[6]Cr)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCr)(O)	C[6](N[6]C[6]Cr)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	120.8387	0.640	13	121.0631	0.601	24	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCr)(O)	C[6](N[6]C[6]Cr)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCr)(O)	C[6](N[6]C[6]Cr)(C[6]C[6]H)(COO){1|O<2>,2|C<3>}	O(CC[6]O)	121.6271	0.625	8	121.0631	0.601	24	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]C)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	119.6357	0.463	3	119.6357	0.214	3	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	118.5089	1.102	7	119.0522	0.897	87	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6]O)	118.5375	0.107	2	119.0522	0.897	87	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	119.4397	0.667	9	119.0522	0.897	87	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	119.0908	0.969	61	119.0522	0.897	87	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(COO){1|O<2>,2|C<3>}	O(CC[6]O)	119.0000	0.752	6	119.0522	0.897	87	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(COO){3|C<3>}	O(CC[6]O)	118.7030	1.691	2	119.0522	0.897	87	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]C[6]Cu)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]C[6]Cu)(C[6]N[6]C)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	118.2950	0.000	1	119.1550	1.479	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]C[6]Cu)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]C[6]Cu)(C[6]N[6]C)(COO){1|Cu<6>,2|C<3>}	O(CC[6]O)	120.0150	0.000	1	119.1550	1.479	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]C[6]Cu)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]C[6]Cu)(C[6]N[6]H)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	120.0420	0.277	2	118.5803	6.448	3	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]C[6]Cu)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]C[6]Cu)(C[6]N[6]H)(COO){1|Cu<6>,1|C<3>,1|H<1>}	O(CC[6]O)	115.6570	0.000	1	118.5803	6.448	3	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]N[6]Cu)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCu)(O)	C[6](N[6]N[6]Cu)(C[6]C[6]H)(COO){1|Cu<5>,1|C<3>,1|H<1>}	O(CC[6]O)	117.6220	0.253	2	117.6220	0.064	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OFe)(O)	C[6](N[6]C[6,6a]Fe)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OFe)(O)	C[6](N[6]C[6,6a]Fe)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	118.4859	0.480	8	118.4859	0.230	8	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OFe)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OFe)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	119.1571	1.098	9	120.1525	1.196	88	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OFe)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OFe)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	120.2016	1.036	73	120.1525	1.196	88	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OFe)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OFe)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(COO){1|O<2>,2|C<3>}	O(CC[6]O)	121.0477	0.796	6	120.1525	1.196	88	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OFe)(O)	C[6](N[6]C[6]Fe)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OFe)(O)	C[6](N[6]C[6]Fe)(C[6]N[6]C)(COO){2|C<3>}	O(CC[6]O)	118.3870	0.000	1	118.3870	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OFe)(O)	C[6](N[6]C[6]Fe)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OFe)(O)	C[6](N[6]C[6]Fe)(C[6]N[6]H)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	118.8883	0.840	3	118.8883	0.706	3	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OH)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OH)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	119.3566	1.696	5	119.3566	2.877	5	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OH)(O)	C[6](N[6]C[6,6a]O)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OH)(O)	C[6](N[6]C[6,6a]O)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	118.8650	0.000	1	118.8650	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OH)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OH)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	116.9840	0.000	1	116.9840	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OH)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OH)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	123.4450	0.000	1	123.4450	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OH)(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OH)(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	120.9630	0.066	2	120.9630	0.004	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OIn)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OIn)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	119.5585	0.614	2	119.5585	0.378	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OIr)(O)	C[6](N[6]C[6,6a]Ir)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OIr)(O)	C[6](N[6]C[6,6a]Ir)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	120.7380	0.000	1	119.7690	1.878	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OIr)(O)	C[6](N[6]C[6,6a]Ir)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OIr)(O)	C[6](N[6]C[6,6a]Ir)(C[6]C[6]H)(COO){1|O<2>,2|C<3>}	O(CC[6]O)	118.8000	0.000	1	119.7690	1.878	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OIr)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OIr)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	118.8355	0.424	2	118.9986	1.777	33	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OIr)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OIr)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)	121.1013	3.349	3	118.9986	1.777	33	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OIr)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OIr)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	118.6404	0.765	25	118.9986	1.777	33	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OIr)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OIr)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	119.9893	0.604	3	118.9986	1.777	33	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OIr)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OIr)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]O)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	119.4137	1.805	3	119.4137	3.259	3	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OIr)(O)	C[6](N[6]C[6]Ir)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OIr)(O)	C[6](N[6]C[6]Ir)(C[6]N[6]H)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	118.9090	0.000	1	118.9090	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OLi)(O)	C[6](N[6]N[6]Li)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OLi)(O)	C[6](N[6]N[6]Li)(C[6]C[6]H)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	116.1540	0.000	1	117.0695	0.433	4	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OLi)(O)	C[6](N[6]N[6]Li)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OLi)(O)	C[6](N[6]N[6]Li)(C[6]C[6]H)(COO){1|Li<5>,1|C<3>,1|H<1>}	O(CC[6]O)	117.3747	0.301	3	117.0695	0.433	4	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OMg)(O)	C[6](N[6]C[6,6a]Mg)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OMg)(O)	C[6](N[6]C[6,6a]Mg)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	116.3750	0.000	1	116.3750	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OMg)(O)	C[6](N[6]C[6]Mg)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OMg)(O)	C[6](N[6]C[6]Mg)(C[6]C[6]H)(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[6]O)	117.6680	0.000	1	118.1677	0.176	4	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OMg)(O)	C[6](N[6]C[6]Mg)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OMg)(O)	C[6](N[6]C[6]Mg)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	118.3343	0.312	3	118.1677	0.176	4	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OMg)(O)	C[6](N[6]N[6]Mg)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OMg)(O)	C[6](N[6]N[6]Mg)(C[6]C[6]H)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	117.1050	0.000	1	117.1050	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OMn)(O)	C[6](N[6]C[6,6a]Mn)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OMn)(O)	C[6](N[6]C[6,6a]Mn)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	117.7747	0.608	11	117.7747	0.369	11	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OMn)(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OMn)(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)	118.5965	1.068	2	118.2985	1.565	37	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OMn)(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OMn)(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	117.6510	0.912	10	118.2985	1.565	37	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OMn)(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OMn)(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	118.5337	1.322	25	118.2985	1.565	37	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OMn)(O)	C[6](N[6]C[6]Mn)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OMn)(O)	C[6](N[6]C[6]Mn)(C[6]N[6]C)(COO){2|C<3>}	O(CC[6]O)	117.5090	0.000	1	117.5090	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OMn)(O)	C[6](N[6]C[6]Mn)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OMn)(O)	C[6](N[6]C[6]Mn)(C[6]N[6]H)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	118.1020	0.000	1	118.1020	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OMn)(O)	C[6](N[6]C[6]Mn)(C[6]N[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OMn)(O)	C[6](N[6]C[6]Mn)(C[6]N[6]N)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	118.4005	0.828	2	118.4005	0.686	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OMn)(O)	C[6](N[6]N[6]Mn)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OMn)(O)	C[6](N[6]N[6]Mn)(C[6]C[6]H)(COO){1|Mn<6>,1|C<3>,1|H<1>}	O(CC[6]O)	116.6579	0.449	7	116.6579	0.202	7	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OMo)(O)	C[6](N[6]C[6]Mo)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OMo)(O)	C[6](N[6]C[6]Mo)(C[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	120.0197	1.110	3	120.0197	1.232	3	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OMo)(O)	C[6](N[6]C[6]Mo)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OMo)(O)	C[6](N[6]C[6]Mo)(C[6]C[6]O)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	119.3660	0.000	1	119.3660	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]C[6,6a]Ni)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]C[6,6a]Ni)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	118.9297	0.297	4	118.9297	0.088	4	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	121.1955	0.203	2	118.3423	0.914	119	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)	117.0685	0.357	2	118.3423	0.914	119	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6]O)	119.5867	1.225	4	118.3423	0.914	119	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	118.2575	0.683	10	118.3423	0.914	119	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	118.2554	0.842	95	118.3423	0.914	119	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(COO){1|O<2>,2|C<3>}	O(CC[6]O)	118.8035	1.125	2	118.3423	0.914	119	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(COO){3|C<3>}	O(CC[6]O)	118.3545	1.187	4	118.3423	0.914	119	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]C[6]Ni)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]C[6]Ni)(C[6]N[6]C)(COO){2|C<3>}	O(CC[6]O)	118.3050	0.413	2	118.3050	0.171	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]C[6]Ni)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]C[6]Ni)(C[6]N[6]H)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	119.5050	1.495	3	119.5050	2.235	3	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]C[6]Ni)(C[6]N[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]C[6]Ni)(C[6]N[6]N)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	119.2630	0.584	4	119.2630	0.341	4	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]N[6]Ni)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ONi)(O)	C[6](N[6]N[6]Ni)(C[6]C[6]H)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	117.2850	0.000	1	117.2850	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OOs)(O)	C[6](N[6]C[6]Os)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OOs)(O)	C[6](N[6]C[6]Os)(C[6]C[6]H)(COO){1|Br<1>,1|C<3>,1|H<1>}	O(CC[6]O)	121.3850	0.000	1	121.0667	0.266	3	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OOs)(O)	C[6](N[6]C[6]Os)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OOs)(O)	C[6](N[6]C[6]Os)(C[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	120.9075	0.616	2	121.0667	0.266	3	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OPd)(O)	C[6](N[6]C[6,6a]Pd)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OPd)(O)	C[6](N[6]C[6,6a]Pd)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	120.5100	0.000	1	120.5100	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OPd)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OPd)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]C)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	119.9015	0.581	2	119.9015	0.337	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OPd)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OPd)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	117.8410	0.000	1	120.1138	2.302	6	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OPd)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OPd)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	120.1363	1.392	3	120.1138	2.302	6	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OPd)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OPd)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	121.2165	0.193	2	120.1138	2.302	6	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OPd)(O)	C[6](N[6]C[6]Pd)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OPd)(O)	C[6](N[6]C[6]Pd)(C[6]N[6]C)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	119.5680	0.000	1	119.5680	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OPt)(O)	C[6](N[6]C[6,6a]Pt)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OPt)(O)	C[6](N[6]C[6,6a]Pt)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	120.4710	0.000	1	120.4710	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OPt)(O)	C[6](N[6]C[6]Pt)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OPt)(O)	C[6](N[6]C[6]Pt)(C[6]C[6]C)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	119.5290	0.000	1	119.5290	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OPt)(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OPt)(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	120.0400	0.000	1	120.0379	2.431	24	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OPt)(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OPt)(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	119.8288	1.669	19	120.0379	2.431	24	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OPt)(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OPt)(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	121.0305	0.569	4	120.0379	2.431	24	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OPt)(O)	C[6](N[6]C[6]Pt)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OPt)(O)	C[6](N[6]C[6]Pt)(C[6]N[6]C)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	121.1620	0.000	1	121.1620	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ORe)(O)	C[6](N[6]C[6,6a]Re)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ORe)(O)	C[6](N[6]C[6,6a]Re)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	118.3920	0.327	2	119.6952	3.030	6	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ORe)(O)	C[6](N[6]C[6,6a]Re)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ORe)(O)	C[6](N[6]C[6,6a]Re)(C[6]C[6]H)(COO){1|O<2>,2|C<3>}	O(CC[6]O)	123.0590	0.000	1	119.6952	3.030	6	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ORe)(O)	C[6](N[6]C[6,6a]Re)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ORe)(O)	C[6](N[6]C[6,6a]Re)(C[6]C[6]H)(COO){3|C<3>}	O(CC[6]O)	119.4427	0.263	3	119.6952	3.030	6	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ORe)(O)	C[6](N[6]C[6,6a]Re)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ORe)(O)	C[6](N[6]C[6,6a]Re)(C[6]N[6]H)(COO){2|C<3>}	O(CC[6]O)	118.4550	0.000	1	118.4550	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ORe)(O)	C[6](N[6]C[6]Re)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ORe)(O)	C[6](N[6]C[6]Re)(C[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	119.4110	0.674	8	119.7816	0.580	14	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ORe)(O)	C[6](N[6]C[6]Re)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ORe)(O)	C[6](N[6]C[6]Re)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	120.2758	0.599	6	119.7816	0.580	14	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ORe)(O)	C[6](N[6]C[6]Re)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ORe)(O)	C[6](N[6]C[6]Re)(C[6]C[6]O)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	121.2340	0.000	1	121.2340	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ORe)(O)	C[6](N[6]C[6]Re)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ORe)(O)	C[6](N[6]C[6]Re)(C[6]N[6]H)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	120.2245	3.044	2	120.2245	9.267	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ORh)(O)	C[6](N[6]C[6,6]Rh)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ORh)(O)	C[6](N[6]C[6,6]Rh)(C[6]C[6]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)	116.6710	0.025	2	116.6710	0.001	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ORh)(O)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ORh)(O)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	119.1380	0.000	1	119.1380	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ORu)(O)	C[6](N[6]C[6,6a]Ru)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ORu)(O)	C[6](N[6]C[6,6a]Ru)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	120.6667	0.255	6	120.6667	0.065	6	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ORu)(O)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ORu)(O)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	119.7933	1.124	4	120.6181	1.228	12	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ORu)(O)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ORu)(O)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	121.3692	0.766	4	120.6181	1.228	12	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ORu)(O)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ORu)(O)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(COO){1|O<2>,2|C<3>}	O(CC[6]O)	120.6917	0.992	4	120.6181	1.228	12	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ORu)(O)	C[6](N[6]C[6]Ru)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ORu)(O)	C[6](N[6]C[6]Ru)(C[6]N[6]H)(COO){1|Ru<9>,1|C<3>,1|H<1>}	O(CC[6]O)	119.6430	0.000	1	119.6430	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OSb)(O)	C[6](N[6]C[6]Sb)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OSb)(O)	C[6](N[6]C[6]Sb)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	118.9890	0.177	2	118.9890	0.031	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OSn)(O)	C[6](N[6]C[6,6a]Sn)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OSn)(O)	C[6](N[6]C[6,6a]Sn)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	119.7406	1.007	5	119.7406	1.014	5	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OSn)(O)	C[6](N[6]C[6]Sn)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OSn)(O)	C[6](N[6]C[6]Sn)(C[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	119.6653	1.154	4	119.4903	0.721	7	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OSn)(O)	C[6](N[6]C[6]Sn)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OSn)(O)	C[6](N[6]C[6]Sn)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	119.2570	0.152	3	119.4903	0.721	7	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OSn)(O)	C[6](N[6]C[6]Sn)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OSn)(O)	C[6](N[6]C[6]Sn)(C[6]C[6]O)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	118.7010	0.000	1	118.7010	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OSn)(O)	C[6](N[6]C[6]Sn)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OSn)(O)	C[6](N[6]C[6]Sn)(C[6]N[6]H)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	118.4314	1.446	9	118.4314	2.091	9	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OSn)(O)	C[6](N[6]C[6]Sn)(C[6]N[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OSn)(O)	C[6](N[6]C[6]Sn)(C[6]N[6]N)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	120.3697	0.136	3	120.3697	0.019	3	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OSr)(O)	C[6](N[6]C[6]Sr)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OSr)(O)	C[6](N[6]C[6]Sr)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	116.7908	1.437	4	116.7908	2.066	4	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6,6a]Zn)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6,6a]Zn)(C[6]C[6]C)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	119.7657	2.228	4	119.7657	4.965	4	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6,6a]Zn)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6,6a]Zn)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	117.8518	0.705	29	117.8518	0.497	29	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6,6a]Zn)(C[6]N[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6,6a]Zn)(C[6]N[6]O)(COO){2|C<3>}	O(CC[6]O)	116.8350	0.000	1	116.8350	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6]Zn)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6]Zn)(C[6]C[6]C)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	116.8500	0.000	1	116.8500	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6]Zn)(C[6]C[6]F)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6]Zn)(C[6]C[6]F)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	119.5830	0.163	2	119.5830	0.026	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	118.3600	0.377	4	117.7209	0.388	21	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	117.4595	0.508	15	117.7209	0.388	21	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	118.4025	0.370	2	117.7209	0.388	21	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6]Zn)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6]Zn)(C[6]C[6]O)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	117.2910	0.420	2	117.2910	0.176	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6]Zn)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6]Zn)(C[6]N[6]C)(COO){1|Zn<6>,2|C<3>}	O(CC[6]O)	117.8390	0.000	1	117.8390	0.000	1	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6]Zn)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6]Zn)(C[6]N[6]H)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	117.3990	0.000	1	116.8735	0.552	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6]Zn)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]C[6]Zn)(C[6]N[6]H)(COO){1|Zn<6>,1|C<3>,1|H<1>}	O(CC[6]O)	116.3480	0.000	1	116.8735	0.552	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]N[6]Zn)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OZn)(O)	C[6](N[6]N[6]Zn)(C[6]C[6]H)(COO){1|Zn<6>,1|C<3>,1|H<1>}	O(CC[6]O)	117.0500	2.032	2	117.0500	4.130	2	119.1242	2.946	867	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	O[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]O[6])(OCa)(O)	C[6](O[6]C[6]Ca)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]O[6])(OCa)(O)	C[6](O[6]C[6]Ca)(C[6]C[6]H)(COO){1|O<1>,2|C<3>}	O(CC[6]O)	116.6765	0.153	2	116.6765	0.024	2	116.6765	0.024	2	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:O-2:O-1:	S[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]S[6])(OC)(O)	C[6](S[6]C[6,6a]O)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]S[6])(OC)(O)	C[6](S[6]C[6,6a]O)(C[6]N[6]C)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	126.4115	0.163	2	126.4115	0.027	2	126.4115	0.027	2	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:S-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(SV)(O)	C[6](C[6]C[6]H)(N[6]C[6]V)(COS)	O(CC[6]S)	C(C[6]C[6]N[6])(SV)(O)	C[6](C[6]C[6]H)(N[6]C[6]V)(COS){1|H<1>,2|C<3>}	O(CC[6]S)	119.6290	0.187	2	119.6290	0.035	2	119.6290	0.035	2	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:S-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(SFe)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(COS)	O(CC[6]S)	C(C[6]C[6]N[6])(SFe)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(COS){1|C<3>,1|H<1>,1|O<2>}	O(CC[6]S)	120.1330	0.000	1	120.1330	0.000	1	120.4345	0.109	6	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:	C[6]-3:S-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(SNi)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(COS)	O(CC[6]S)	C(C[6]C[6]N[6])(SNi)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(COS){1|H<1>,2|C<3>}	O(CC[6]S)	120.4948	0.330	5	120.4948	0.109	5	120.4345	0.109	6	120.5822	6.497	1716	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[5,6,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6,6]C[6])(OC)(O)	C[6](C[5,6,6]C[5,5,6,6]C[5,6,6])(C[6]C[6,6]HO)(COO)	O(CC[6]O)	C(C[6]C[5,6,6]C[6])(OC)(O)	C[6](C[5,6,6]C[5,5,6,6]C[5,6,6])(C[6]C[6,6]HO)(COO){1|H<1>,1|N<3>,1|O<2>,5|C<4>}	O(CC[6]O)	125.5017	0.425	3	125.1592	0.319	5	125.1592	0.319	5	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[5,6,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6,6]C[6])(OC)(O)	C[6](C[5,6,6]C[5,5,6,6]C[5,6,6])(C[6]C[6,6]HO)(COO)	O(CC[6]O)	C(C[6]C[5,6,6]C[6])(OC)(O)	C[6](C[5,6,6]C[5,5,6,6]C[5,6,6])(C[6]C[6,6]HO)(COO){1|H<1>,1|N<4>,1|O<2>,5|C<4>}	O(CC[6]O)	124.6455	0.190	2	125.1592	0.319	5	125.1592	0.319	5	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6,6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6,6]C[6,6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6,6]C[6,6]C[6]H)(COO){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	O(CC[6]O)	125.2550	0.000	1	125.2001	0.328	7	125.2001	0.328	7	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6,6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6,6]C[6,6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6,6]C[6,6]C[6]H)(COO){1|O<2>,2|C<3>,3|H<1>,4|C<4>}	O(CC[6]O)	125.6660	0.000	1	125.2001	0.328	7	125.2001	0.328	7	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6,6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6,6]C[6,6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6,6]C[6,6]C[6]H)(COO){2|C<3>,4|C<4>,4|H<1>}	O(CC[6]O)	125.2250	0.798	2	125.2001	0.328	7	125.2001	0.328	7	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6,6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6,6]C[6,6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6,6]C[6,6]C[6]H)(COO){3|C<3>,3|C<4>,3|H<1>}	O(CC[6]O)	124.6100	0.202	2	125.2001	0.328	7	125.2001	0.328	7	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6,6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6,6]C[6,6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6,6]C[6,6]C[6]H)(COO){3|C<3>,3|C<4>,4|H<1>}	O(CC[6]O)	125.8100	0.000	1	125.2001	0.328	7	125.2001	0.328	7	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6]C[5,6,6]HH)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6]C[5,6,6]HH)(COO){1|H<1>,2|C<3>,4|C<4>}	O(CC[6]O)	124.7010	1.231	4	124.7010	1.516	4	124.7608	2.311	19	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6]C[6,6]HH)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6]C[6,6]HH)(COO){1|H<1>,2|C<3>,4|C<4>}	O(CC[6]O)	124.6264	2.103	7	124.7738	3.426	10	124.7608	2.311	19	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6]C[6,6]HH)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6]C[6,6]HH)(COO){1|H<1>,3|C<3>,3|C<4>}	O(CC[6]O)	125.0350	0.000	1	124.7738	3.426	10	124.7608	2.311	19	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6]C[6,6]HH)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6]C[6,6]HH)(COO){2|C<3>,4|C<4>}	O(CC[6]O)	125.1590	1.943	2	124.7738	3.426	10	124.7608	2.311	19	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6]C[6]HH)(COO){1|H<1>,2|C<4>,3|C<3>}	O(CC[6]O)	125.8970	0.000	1	125.8970	0.000	1	124.7608	2.311	19	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5]N[5,6])(C[6]C[6]CH)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5]N[5,6])(C[6]C[6]CH)(COO){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O(CC[6]O)	125.5960	0.000	1	125.5960	0.000	1	124.7608	2.311	19	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6,6]C[5])(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6,6]C[5])(C[6]C[6]HH)(COO){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O(CC[6]O)	124.8530	0.014	2	124.8530	0.000	2	124.7608	2.311	19	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]N[5,6])(C[6]C[6]ClH)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]N[5,6])(C[6]C[6]ClH)(COO){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(CC[6]O)	122.7140	0.000	1	122.7140	0.000	1	124.7608	2.311	19	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]CH)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]CH)(COO){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]O)	124.2800	0.972	2	124.2800	0.944	2	123.6792	4.108	6	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]N[6]HH)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]N[6]HH)(COO){1|C<3>,1|S<4>,2|C<4>,3|H<1>}	O(CC[6]O)	123.2590	0.754	2	123.2590	0.568	2	123.6792	4.108	6	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]N[6])(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]N[6])(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	O(CC[6]O)	126.4890	0.000	1	126.4890	0.000	1	123.6792	4.108	6	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6,6]C[6])(OH)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OH)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO){4|C<4>,4|H<1>}	O(CC[6]O)	120.5080	0.000	1	120.5080	0.000	1	123.6792	4.108	6	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[5,6]-4:C-3:	C-3:	C(C[6]C[6,6a]C[5,6])(OC)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5,6]C[5]H)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[5,6])(OC)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5,6]C[5]H)(COO){3|H<1>,6|C<3>}	O(CC[6]O)	123.9620	0.000	1	123.9620	0.000	1	123.5005	0.426	2	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[5,6]-4:C-3:	C-3:	C(C[6]C[6,6a]C[5,6])(OC)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5,6a]C[5,6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[5,6])(OC)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5,6a]C[5,6]H)(COO){1|C<4>,1|H<1>,6|C<3>}	O(CC[6]O)	123.0390	0.000	1	123.0390	0.000	1	123.5005	0.426	2	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[3,6]H)(C[6]C[6]HO)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[3,6]H)(C[6]C[6]HO)(COO){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)	125.0880	0.000	1	125.0880	0.000	1	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[4,6]H)(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[4,6]H)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	124.3020	0.000	1	124.3020	0.000	1	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)	122.9860	0.000	1	122.9860	0.000	1	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C)(C[6]O[6]CH)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C)(C[6]O[6]CH)(COO){1|C<3>,1|S<4>}	O(CC[6]O)	124.7300	0.000	1	124.7300	0.000	1	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]H)(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]H)(C[6]C[6]HH)(COO){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]O)	123.2080	0.000	1	123.2080	0.000	1	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]H)(C[6]C[6]HO)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]H)(C[6]C[6]HO)(COO){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)	123.4620	0.700	2	123.4620	0.490	2	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C)(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C)(C[6]C[6]HH)(COO){1|C<3>,1|N<2>,2|H<1>}	O(CC[6]O)	126.3870	0.267	2	126.3870	0.071	2	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C)(C[6]O[6]CH)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C)(C[6]O[6]CH)(COO){1|C<3>,1|S<2>}	O(CC[6]O)	124.5880	0.447	2	124.5880	0.200	2	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C[6a])(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C[6a])(C[6]C[6]HH)(COO){1|N<3>,2|H<1>,3|C<3>}	O(CC[6]O)	126.1430	0.000	1	126.1430	0.000	1	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]H)(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]H)(C[6]C[6]HH)(COO){1|C<4>,3|C<3>}	O(CC[6]O)	123.3550	0.000	1	123.3550	0.000	1	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	125.9224	1.526	5	125.9224	2.328	5	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C)(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C)(C[6]C[6]HH)(COO){1|H<1>,3|C<3>}	O(CC[6]O)	127.0385	1.098	2	127.0385	1.206	2	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[5a])(C[6]C[6a]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[5a])(C[6]C[6a]C[6]C)(COO){1|O<1>,1|S<2>,5|C<3>}	O(CC[6]O)	123.5180	0.000	1	123.5180	0.000	1	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(COO){1|O<1>,6|C<3>}	O(CC[6]O)	123.6478	1.322	5	123.6478	1.749	5	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a])(C[6]O[6]CC)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a])(C[6]O[6]CC)(COO){4|C<3>}	O(CC[6]O)	127.1400	0.000	1	127.1400	0.000	1	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]CH)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]CH)(COO){2|C<3>}	O(CC[6]O)	123.6110	0.000	1	123.6110	0.000	1	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]N)(C[6]C[6]CH)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]N)(C[6]C[6]CH)(COO){1|O<2>,3|C<3>}	O(CC[6]O)	125.8890	0.495	4	125.8890	0.245	4	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6])(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6])(C[6]C[6]HH)(COO){1|S<4>,4|C<3>}	O(CC[6]O)	122.5330	0.000	1	122.5330	0.000	1	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]O[6])(C[6]C[6]CH)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]O[6])(C[6]C[6]CH)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)	124.9660	2.316	3	124.9660	5.362	3	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]C[6a])(C[6]C[4,6]HH)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]C[6a])(C[6]C[4,6]HH)(COO){3|C<3>,3|C<4>}	O(CC[6]O)	125.1160	0.000	1	125.1160	0.000	1	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]H)(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]H)(C[6]C[6]HH)(COO){2|C<4>,2|H<1>}	O(CC[6]O)	123.8420	0.000	1	123.8420	0.000	1	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(COO){1|H<1>,1|N<3>,2|C<3>}	O(CC[6]O)	127.2745	0.103	2	127.2745	0.011	2	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6,6]H)(C[6]C[6]CH)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6,6]H)(C[6]C[6]CH)(COO){2|C<4>,2|H<1>}	O(CC[6]O)	124.6190	0.871	2	124.6190	0.759	2	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OC[6])(O)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC[6])(O)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(COO){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]O)	123.8820	0.006	2	123.8820	0.000	2	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(COO){2|C<4>,3|H<1>}	O(CC[6]O)	121.4170	2.032	5	121.4170	4.129	5	124.5605	3.680	49	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:S[6]-4:C-3:	C-3:	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6,6a]C)(S[6]N[6]OO)(COO)	O(CC[6]O)	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6,6a]C)(S[6]N[6]OO)(COO){1|C<4>,2|C<3>}	O(CC[6]O)	124.1540	0.000	1	124.5670	0.341	2	122.7118	2.965	5	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:S[6]-4:C-3:	C-3:	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6,6a]C)(S[6]N[6]OO)(COO)	O(CC[6]O)	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6,6a]C)(S[6]N[6]OO)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	124.9800	0.000	1	124.5670	0.341	2	122.7118	2.965	5	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:S[6]-4:C-3:	C-3:	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(COO)	O(CC[6]O)	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(COO){1|C<4>,2|C<3>}	O(CC[6]O)	121.4200	0.167	2	121.4750	0.023	3	122.7118	2.965	5	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:	C[6]-3:O-2:O-1:	C[6]-3:S[6]-4:C-3:	C-3:	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(COO)	O(CC[6]O)	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	121.5850	0.000	1	121.4750	0.023	3	122.7118	2.965	5	124.5027	3.081	93	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:2:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:N[6]-2:C-3:	C-3:	C(C[6]C[5,6]N[6])(OC)(O)	C[6](C[5,6]N[3,5]N[5,6]C[6a])(N[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[5,6]N[6])(OC)(O)	C[6](C[5,6]N[3,5]N[5,6]C[6a])(N[6]C[6])(COO){2|H<1>,3|C<3>,3|C<4>}	O(CC[6]O)	123.4800	0.000	1	123.4800	0.000	1	123.4800	0.000	1	122.0682	0.666	10	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[5a]O[6]H)(N[6]C[6,6a])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[5a]O[6]H)(N[6]C[6,6a])(COO){4|C<3>}	O(CC[6]O)	122.9710	0.000	1	122.9710	0.000	1	121.9113	0.472	9	122.0682	0.666	10	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6,6]HH)(N[6]O[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6,6]HH)(N[6]O[6])(COO){1|C<3>,1|C<4>,1|O<2>}	O(CC[6]O)	121.2080	0.000	1	121.2080	0.000	1	121.9113	0.472	9	122.0682	0.666	10	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]HH)(N[6]N[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]HH)(N[6]N[6])(COO){1|C<4>,1|S<4>,2|H<1>}	O(CC[6]O)	121.7170	0.000	1	121.7170	0.000	1	121.9113	0.472	9	122.0682	0.666	10	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]C[6]H)(N[6]N[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]C[6]H)(N[6]N[6])(COO){1|H<1>,4|C<3>}	O(CC[6]O)	121.5630	0.000	1	121.4617	0.338	3	121.9113	0.472	9	122.0682	0.666	10	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]C[6]H)(N[6]N[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]C[6]H)(N[6]N[6])(COO){2|H<1>,4|C<3>}	O(CC[6]O)	121.4110	0.813	2	121.4617	0.338	3	121.9113	0.472	9	122.0682	0.666	10	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]N[6]H)(N[6]N[6])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]N[6]H)(N[6]N[6])(COO){2|H<1>,3|C<3>}	O(CC[6]O)	122.4000	0.000	1	122.4000	0.000	1	121.9113	0.472	9	122.0682	0.666	10	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:2:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]O[6]H)(N[6]C[6,6a])(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]O[6]H)(N[6]C[6,6a])(COO){4|C<3>}	O(CC[6]O)	122.2605	0.599	2	122.2605	0.359	2	121.9113	0.472	9	122.0682	0.666	10	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:N-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC)(O)	C[6](C[6]C[6]YbO)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC)(O)	C[6](C[6]C[6]YbO)(C[6]C[6]H)(CNO){1|H<1>,1|N<3>,1|O<2>}	O(CC[6]N)	120.1320	0.000	1	120.1320	0.000	1	120.1320	0.000	1	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	As[6]-4:C[6]-3:C-3:	C-3:	C(C[6]As[6]C[6])(OC)(O)	C[6](As[6]C[6]PtC)(C[6]As[6]C)(COO)	O(CC[6]O)	C(C[6]As[6]C[6])(OC)(O)	C[6](As[6]C[6]PtC)(C[6]As[6]C)(COO){1|C<4>,2|C<3>}	O(CC[6]O)	123.4918	0.857	12	123.3608	1.166	20	123.3608	1.166	20	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	As[6]-4:C[6]-3:C-3:	C-3:	C(C[6]As[6]C[6])(OC)(O)	C[6](As[6]C[6]PtC)(C[6]As[6]C)(COO)	O(CC[6]O)	C(C[6]As[6]C[6])(OC)(O)	C[6](As[6]C[6]PtC)(C[6]As[6]C)(COO){1|Pt<4>,1|C<4>,2|C<3>}	O(CC[6]O)	123.1644	1.391	8	123.3608	1.166	20	123.3608	1.166	20	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6,6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6,6]C[6,6]N[6])(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6,6]C[6,6]N[6])(COO){1|N<3>,1|O<1>,1|S<2>,2|H<1>,5|C<3>}	O(CC[6]O)	125.7520	0.000	1	125.7520	0.000	1	125.7520	0.000	1	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]H)(COO){2|C<3>,2|C<4>,3|H<1>}	O(CC[6]O)	125.2210	0.000	1	125.2210	0.000	1	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5]C[5,6]H)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5]C[5,6]H)(C[6]C[6]H)(COO){1|O<2>,3|H<1>,4|C<4>}	O(CC[6]O)	123.4350	0.000	1	123.4350	0.000	1	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]C)(COO){1|C<4>,1|P<4>,2|C<3>,2|H<1>}	O(CC[6]O)	123.5790	0.000	1	123.5790	0.000	1	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]H)(COO){1|N<3>,2|H<1>,3|C<3>}	O(CC[6]O)	123.7790	0.000	1	123.7790	0.000	1	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]H)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]H)(COO){2|C<3>,2|C<4>,4|H<1>}	O(CC[6]O)	124.8440	0.000	1	124.8440	0.000	1	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(COO){1|C<4>,2|C<3>,4|H<1>}	O(CC[6]O)	123.5360	0.000	1	123.5360	0.000	1	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]O[6]H)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]O[6]H)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]O)	125.5115	0.431	2	125.5115	0.185	2	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]O)(COO){1|C<4>,1|N<3>,1|S<4>,2|C<3>,2|H<1>}	O(CC[6]O)	124.1240	1.906	2	124.1240	3.634	2	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]O[5,6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]O[5,6]H)(C[6]C[6]O)(COO){1|C<3>,2|C<4>,3|H<1>}	O(CC[6]O)	125.5000	0.000	1	125.5000	0.000	1	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5,6]H)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5,6]H)(COO){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	O(CC[6]O)	125.4180	0.000	1	125.4180	0.000	1	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]O)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]O)(COO){1|N<3>,2|O<1>,4|C<3>}	O(CC[6]O)	124.1100	0.000	1	124.1100	0.000	1	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]H)(COO){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,4|C<3>}	O(CC[6]O)	123.9180	0.000	1	125.0065	2.370	2	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]H)(COO){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	O(CC[6]O)	126.0950	0.000	1	125.0065	2.370	2	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[5,6]C)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[5,6]C)(COO){1|C<4>,1|N<3>,1|O<1>,2|C<2>,3|C<3>}	O(CC[6]O)	123.8250	0.000	1	123.8250	0.000	1	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]C)(COO){1|C<2>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CC[6]O)	124.6980	0.000	1	124.5930	0.345	4	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]C)(COO){1|C<4>,1|N<3>,1|O<1>,2|C<2>,3|C<3>}	O(CC[6]O)	125.3070	0.000	1	124.5930	0.345	4	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]C)(COO){1|N<3>,1|O<1>,5|C<3>}	O(CC[6]O)	124.1835	0.422	2	124.5930	0.345	4	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]H)(COO){1|C<4>,1|N<3>,1|O<1>,2|C<2>,3|C<3>}	O(CC[6]O)	125.6530	0.000	1	125.6530	0.000	1	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]C)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]C)(COO){1|C<2>,1|N<3>,1|O<1>,3|C<3>}	O(CC[6]O)	125.5910	0.799	2	125.5910	0.638	2	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]N)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]N)(COO){1|N<3>,1|O<1>,4|C<3>}	O(CC[6]O)	126.6160	0.000	1	126.6160	0.000	1	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]C[6]C)(COO){1|N<3>,1|O<1>,5|C<3>}	O(CC[6]O)	122.9140	0.000	1	122.9140	0.000	1	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]N[6]C)(COO){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(CC[6]O)	126.4050	0.000	1	126.4050	0.000	1	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]O[6]N)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]O[6]N)(COO){1|N<3>,1|O<1>,4|C<3>}	O(CC[6]O)	126.4130	0.000	1	126.4130	0.000	1	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6a]C[5])(C[6]O[6]N)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6a]C[5])(C[6]O[6]N)(COO){1|N<3>,1|O<1>,4|C<3>}	O(CC[6]O)	126.6370	0.000	1	126.6370	0.000	1	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]N[5,6]C[6a])(C[6]N[6,6]C)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]N[5,6]C[6a])(C[6]N[6,6]C)(COO){1|C<4>,1|S<4>,5|C<3>}	O(CC[6]O)	125.1870	0.000	1	125.1870	0.000	1	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]H)(COO){1|C<4>,2|O<1>,3|C<3>,3|H<1>}	O(CC[6]O)	123.1800	0.426	2	123.1800	0.181	2	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]H)(COO){1|O<2>,2|O<1>,3|C<3>}	O(CC[6]O)	123.8755	0.371	2	123.8755	0.138	2	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]O)(COO){3|C<4>,5|H<1>}	O(CC[6]O)	124.3210	0.000	1	124.3210	0.000	1	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]O[6]H)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]O[6]H)(COO){3|C<4>,3|H<1>}	O(CC[6]O)	122.9390	0.000	1	122.9390	0.000	1	124.6652	1.364	35	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[5,6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5,5,6]N[5])(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5,5,6]N[5])(COO){1|O<2>,2|C<3>,3|H<1>,4|C<4>}	O(CC[6]O)	125.2530	0.000	1	125.2530	0.000	1	125.5290	0.152	2	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[5,6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[6,6]C[5,6]C[6,6]H)(C[5,6]C[5,5,6]N[5])(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[6,6]C[5,6]C[6,6]H)(C[5,6]C[5,5,6]N[5])(COO){1|O<2>,3|C<3>,3|C<4>,3|H<1>}	O(CC[6]O)	125.8050	0.000	1	125.8050	0.000	1	125.5290	0.152	2	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[3x6]C[6]H)(C[6]O[6]C)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[3x6]C[6]H)(C[6]O[6]C)(COO){1|C<2>,1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	126.8510	0.000	1	126.8510	0.000	1	124.2340	1.364	36	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]O)(COO){1|C<4>,2|H<1>,2|O<2>,3|C<3>}	O(CC[6]O)	123.0573	0.174	3	123.0573	0.030	3	124.2340	1.364	36	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6,6a]N[6]H)(C[6]O[6]C)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6,6a]N[6]H)(C[6]O[6]C)(COO){4|C<3>}	O(CC[6]O)	122.0240	0.000	1	122.0240	0.000	1	124.2340	1.364	36	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]2C)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]2C)(C[6]C[6]H)(COO){1|O<1>,3|C<4>,3|H<1>}	O(CC[6]O)	125.6370	0.000	1	125.6370	0.000	1	124.2340	1.364	36	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]2)(C[6]C[6,6a]H)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]2)(C[6]C[6,6a]H)(COO){2|C<3>,4|C<4>,4|H<1>}	O(CC[6]O)	124.6850	0.000	1	124.6850	0.000	1	124.2340	1.364	36	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]H)(COO){1|O<2>,3|C<4>,4|H<1>}	O(CC[6]O)	125.4240	0.000	1	125.4240	0.000	1	124.2340	1.364	36	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(COO){1|C<3>,2|C<4>,4|H<1>}	O(CC[6]O)	123.1930	0.000	1	124.0948	1.225	4	124.2340	1.364	36	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(COO){1|C<4>,2|C<3>,4|H<1>}	O(CC[6]O)	125.0175	0.517	2	124.0948	1.225	4	124.2340	1.364	36	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(COO){2|Br<1>,2|C<4>,4|H<1>}	O(CC[6]O)	123.1510	0.000	1	124.0948	1.225	4	124.2340	1.364	36	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO){1|C<3>,1|C<4>,2|O<2>,4|H<1>}	O(CC[6]O)	124.0700	0.230	3	124.4992	0.395	5	124.2340	1.364	36	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO){1|C<3>,1|S<4>,2|C<4>,4|H<1>}	O(CC[6]O)	125.3590	0.000	1	124.4992	0.395	5	124.2340	1.364	36	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO){1|C<3>,2|C<4>,4|H<1>}	O(CC[6]O)	124.9270	0.000	1	124.4992	0.395	5	124.2340	1.364	36	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]C)(COO){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	O(CC[6]O)	122.3110	0.000	1	122.3110	0.000	1	124.2340	1.364	36	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C)(COO){1|C<4>,2|C<3>,2|O<2>}	O(CC[6]O)	122.8030	0.000	1	122.8030	0.000	1	124.2340	1.364	36	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]H)(COO){3|C<4>,3|H<1>}	O(CC[6]O)	124.4518	0.810	6	124.4518	0.656	6	124.2340	1.364	36	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]H)(COO){2|C<3>,2|C<4>,3|H<1>}	O(CC[6]O)	124.0000	0.000	1	124.0000	0.000	1	124.2340	1.364	36	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]O)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)	125.5185	0.103	2	125.5185	0.011	2	124.2340	1.364	36	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)	126.4830	0.000	1	126.4830	0.000	1	124.2340	1.364	36	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6]O[6]2)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6]O[6]2)(C[6]C[6]H)(COO){1|O<1>,1|O<2>,3|C<3>}	O(CC[6]O)	123.7370	0.767	3	123.7370	0.589	3	124.2340	1.364	36	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]N[6,6]N[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]N[6,6]N[6]H)(C[6]C[6]O)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)	124.5090	0.024	2	124.5090	0.001	2	124.2340	1.364	36	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(COO){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	122.8740	0.000	1	122.8740	0.000	1	124.2340	1.364	36	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]H)(COO){3|C<4>,3|H<1>}	O(CC[6]O)	123.3070	0.000	1	123.3070	0.000	1	124.2340	1.364	36	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[5,6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[5,6]N[5,6]N[5])(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[5,6]N[5,6]N[5])(COO){1|C<4>,1|H<1>,5|C<3>}	O(CC[6]O)	124.9590	0.000	1	124.9590	0.000	1	124.9590	0.000	1	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6,6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6,6]C[6,6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6,6]C[6,6]C[6])(COO){3|C<3>,3|C<4>,4|H<1>}	O(CC[6]O)	126.4390	0.562	3	126.4390	0.316	3	126.2270	0.391	4	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6,6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6,6]C[6,6]2)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6,6]C[6,6]2)(COO){1|C<4>,2|H<1>,2|S<2>,4|C<3>}	O(CC[6]O)	125.5910	0.000	1	125.5910	0.000	1	126.2270	0.391	4	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[4,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[4,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,2|C<4>,3|C<3>}	O(CC[6]O)	126.3730	3.750	2	126.3730	14.066	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[4,6]HH)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[4,6]HH)(C[6]C[6]C)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	123.3210	0.484	4	123.3210	0.234	4	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[4,6]HH)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[4,6]HH)(C[6]N[6]C)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[6]O)	127.5120	0.359	2	127.5120	0.129	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]CC)(C[6]N[5,6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]CC)(C[6]N[5,6]C)(COO){1|C<4>,3|C<3>}	O(CC[6]O)	125.9190	0.000	1	125.9190	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(COO){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	O(CC[6]O)	125.1350	0.000	1	123.3502	2.918	6	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)	122.9932	1.641	5	123.3502	2.918	6	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]N[3x6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]N[3x6]C)(COO){2|C<3>,2|C<4>}	O(CC[6]O)	127.0160	0.000	1	127.0160	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]N[6,6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]N[6,6]C)(COO){1|C<4>,3|C<3>}	O(CC[6]O)	121.5340	0.000	1	121.5340	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[5a]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[5a]H)(C[6]N[6]C)(COO){1|H<1>,1|S<2>,3|C<3>}	O(CC[6]O)	122.3110	0.000	1	122.3110	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]C)(COO){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)	124.1300	1.386	2	124.1300	1.921	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]H)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)	123.8265	0.900	2	123.8265	0.810	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]O)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)	126.2850	0.000	1	126.2850	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)	127.2640	0.000	1	127.2640	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]2)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]2)(COO){1|C<2>,1|N<3>,2|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	124.0880	0.000	1	124.0880	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	124.5720	0.795	2	124.7490	0.410	3	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)	125.1030	0.000	1	124.7490	0.410	3	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	123.9250	0.000	1	123.8085	0.027	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	123.6920	0.000	1	123.8085	0.027	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5]C[6]H)(C[6]C[6]O)(COO){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	O(CC[6]O)	125.2330	0.342	2	124.3632	1.087	4	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5]C[6]H)(C[6]C[6]O)(COO){1|N<3>,2|C<4>,5|H<1>}	O(CC[6]O)	123.4935	0.343	2	124.3632	1.087	4	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)	128.7880	0.000	1	128.7880	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]C)(COO){4|C<3>}	O(CC[6]O)	127.1755	1.217	4	127.1755	1.481	4	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]N)(COO){1|S<2>,3|C<3>}	O(CC[6]O)	126.5935	0.327	4	126.5935	0.107	4	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]HN)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]HN)(C[6]C[6]H)(COO){1|C<3>,1|N<3>,2|H<1>}	O(CC[6]O)	122.3000	0.000	1	122.3000	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[5]N[6])(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[5]N[6])(COO){1|N<3>,2|H<1>,2|S<2>,3|C<3>}	O(CC[6]O)	126.4280	0.000	1	126.4280	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]H)(COO){1|C<4>,2|C<3>,4|H<1>}	O(CC[6]O)	123.8810	0.851	2	123.8810	0.725	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(COO){1|C<2>,1|H<1>,1|O<2>,2|C<3>}	O(CC[6]O)	122.3940	0.000	1	125.9665	2.561	30	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	O(CC[6]O)	125.5680	2.867	2	125.9665	2.561	30	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,1|O<2>,3|C<3>}	O(CC[6]O)	125.3372	2.210	4	125.9665	2.561	30	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,1|S<2>,3|C<3>}	O(CC[6]O)	127.0344	0.359	5	125.9665	2.561	30	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)	126.0524	1.337	18	125.9665	2.561	30	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO){1|N<2>,2|C<3>,2|H<1>}	O(CC[6]O)	121.5270	0.000	1	124.6945	4.943	6	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO){1|O<2>,2|C<3>,2|H<1>}	O(CC[6]O)	126.4960	0.000	1	124.6945	4.943	6	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO){1|S<2>,2|C<3>,2|H<1>}	O(CC[6]O)	123.9970	0.000	1	124.6945	4.943	6	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO){2|H<1>,3|C<3>}	O(CC[6]O)	125.3823	2.183	3	124.6945	4.943	6	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]BrH)(C[6]C[6,6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]BrH)(C[6]C[6,6]C)(COO){2|H<1>,3|C<4>}	O(CC[6]O)	122.1850	0.000	1	122.1850	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]C)(COO){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)	124.8570	0.000	1	124.8570	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(COO){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	123.3150	0.000	1	123.3150	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]CH)(C[6]O[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]CH)(C[6]O[6]N)(COO){2|C<3>}	O(CC[6]O)	126.3700	0.279	2	126.3700	0.078	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]CO)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]CO)(C[6]C[6]O)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	123.8695	0.159	2	123.8695	0.025	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C[5a]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C[5a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)	123.7020	2.058	3	123.7020	4.234	3	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)	126.9964	0.441	17	126.9964	0.194	17	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]N)(COO){4|C<3>}	O(CC[6]O)	126.4575	0.497	4	126.4575	0.247	4	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]O)(COO){2|C<4>,3|C<3>}	O(CC[6]O)	124.3775	0.643	2	124.3775	0.413	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	123.6787	0.728	4	123.6787	0.529	4	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	125.4600	0.000	1	125.1645	0.175	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(COO){5|C<4>}	O(CC[6]O)	124.8690	0.000	1	125.1645	0.175	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]N[6]H)(COO){1|C<4>,2|C<3>}	O(CC[6]O)	124.3945	0.202	2	124.3945	0.041	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]C)(COO){2|C<3>}	O(CC[6]O)	126.9322	0.192	5	126.9322	0.037	5	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]H)(COO){2|C<3>}	O(CC[6]O)	126.6090	0.000	1	126.6090	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]N)(COO){2|C<3>}	O(CC[6]O)	126.9083	0.208	3	126.9083	0.043	3	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[5a]H)(C[6]O[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[5a]H)(C[6]O[6]N)(COO){1|S<2>,3|C<3>}	O(CC[6]O)	126.7050	0.051	2	126.7050	0.003	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]O)(COO){5|C<3>}	O(CC[6]O)	124.3030	0.000	1	124.3030	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]C)(COO){1|C<4>,4|C<3>}	O(CC[6]O)	128.1310	0.000	1	126.9635	2.726	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)	125.7960	0.000	1	126.9635	2.726	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]N)(COO){5|C<3>}	O(CC[6]O)	125.7410	0.000	1	125.7410	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]C)(COO){4|C<3>}	O(CC[6]O)	121.9808	0.759	6	121.9808	0.577	6	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]N)(COO){4|C<3>}	O(CC[6]O)	126.0711	2.059	21	126.0711	4.241	21	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]HN)(C[6]O[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]HN)(C[6]O[6]C)(COO){2|C<3>}	O(CC[6]O)	126.2440	0.000	1	126.2440	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]C)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	123.8460	0.949	2	124.4357	0.777	4	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]C)(COO){2|C<4>,3|H<1>}	O(CC[6]O)	125.0255	0.194	2	124.4357	0.777	4	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(COO){1|C<4>,2|C<2>,2|H<1>}	O(CC[6]O)	123.7270	0.420	2	123.7270	0.176	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]O)(COO){1|C<3>,1|H<1>,2|O<2>}	O(CC[6]O)	125.1240	0.000	1	125.1240	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]C)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	128.7850	0.000	1	126.4744	4.691	8	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]C)(COO){1|C<4>,3|H<1>}	O(CC[6]O)	128.1390	0.000	1	126.4744	4.691	8	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]C)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	125.8118	2.102	6	126.4744	4.691	8	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]C)(COO){1|C<2>,1|C<3>}	O(CC[6]O)	122.3370	0.025	2	124.0530	8.834	3	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]C)(COO){2|C<3>}	O(CC[6]O)	127.4850	0.000	1	124.0530	8.834	3	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	123.1680	0.000	1	123.9145	1.115	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]H)(COO){1|C<3>,1|C<4>}	O(CC[6]O)	124.6610	0.000	1	123.9145	1.115	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]N)(COO){2|C<3>}	O(CC[6]O)	126.4325	1.083	2	126.4325	1.172	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	123.3765	0.763	2	124.1938	2.825	9	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO){1|C<4>,4|H<1>}	O(CC[6]O)	125.8780	0.000	1	124.1938	2.825	9	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO){2|C<3>,2|H<1>}	O(CC[6]O)	123.8872	1.948	5	124.1938	2.825	9	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO){2|H<1>,3|C<4>}	O(CC[6]O)	125.6770	0.000	1	124.1938	2.825	9	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	123.1210	0.000	1	123.6088	0.156	9	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO){1|C<3>,2|C<2>,2|H<1>}	O(CC[6]O)	123.6090	0.000	1	123.6088	0.156	9	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	O(CC[6]O)	123.8970	0.000	1	123.6088	0.156	9	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO){1|C<4>,1|N<4>,1|O<2>,2|H<1>}	O(CC[6]O)	123.7070	0.252	4	123.6088	0.156	9	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO){1|C<4>,2|C<2>,2|H<1>}	O(CC[6]O)	122.9290	0.000	1	123.6088	0.156	9	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)	124.0950	0.000	1	123.6088	0.156	9	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(COO){1|C<3>,1|N<3>,2|H<1>}	O(CC[6]O)	126.2160	0.000	1	126.8725	0.302	4	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(COO){1|C<4>,1|O<2>,3|H<1>}	O(CC[6]O)	126.8600	0.000	1	126.8725	0.302	4	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(COO){1|C<4>,4|H<1>}	O(CC[6]O)	127.2070	0.501	2	126.8725	0.302	4	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO){1|C<3>,1|O<2>,2|H<1>}	O(CC[6]O)	121.3990	0.000	1	121.3990	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]C)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	124.9955	3.033	2	124.9955	9.198	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]C)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	128.1075	0.172	2	128.1075	0.030	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]Si[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]Si[6]C)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	121.9010	0.000	1	121.9010	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HN)(C[6]O[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HN)(C[6]O[6]H)(COO){1|C<4>,1|H<1>,1|O<2>}	O(CC[6]O)	125.5550	0.000	1	125.5550	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HN)(C[6]S[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HN)(C[6]S[6]C)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	124.7070	0.000	1	124.7070	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HO)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HO)(C[6]C[6]H)(COO){1|C<4>,1|O<2>,3|H<1>}	O(CC[6]O)	123.2450	0.000	1	123.2450	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HO)(C[6]C[6]I)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HO)(C[6]C[6]I)(COO){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)	125.2750	0.000	1	125.2750	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HO)(C[6]O[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HO)(C[6]O[6]C)(COO){1|O<2>,2|C<4>}	O(CC[6]O)	123.6870	0.000	1	123.6870	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]N[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]N[6]H)(C[6]C[6]O)(COO){1|S<4>,3|C<4>,3|H<1>}	O(CC[6]O)	124.2080	0.441	2	124.2080	0.195	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]C)(C[6]O[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]C)(C[6]O[6]C)(COO){2|H<1>,3|C<3>}	O(CC[6]O)	126.1940	0.000	1	126.1940	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[3,6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[3,6]H)(COO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	O(CC[6]O)	125.5550	0.000	1	125.2085	0.240	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[3,6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[3,6]H)(COO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	O(CC[6]O)	124.8620	0.000	1	125.2085	0.240	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]H)(COO){2|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)	123.7570	0.000	2	123.7570	0.000	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]O)(COO){2|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)	125.2530	0.000	1	125.2530	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]H)(COO){2|H<1>,4|C<3>}	O(CC[6]O)	123.0920	0.000	1	123.0920	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO){2|H<1>,4|C<3>}	O(CC[6]O)	124.5685	0.528	2	124.5685	0.279	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	O(CC[6]O)	123.9824	1.161	5	124.1387	1.225	6	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO){1|C<4>,2|C<2>,2|C<3>,2|H<1>}	O(CC[6]O)	124.9200	0.000	1	124.1387	1.225	6	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(COO){1|C<4>,2|C<3>,4|H<1>}	O(CC[6]O)	126.3860	0.000	1	126.6118	0.119	6	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(COO){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)	127.0020	0.000	1	126.6118	0.119	6	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(COO){3|C<3>,3|H<1>}	O(CC[6]O)	126.5708	0.359	4	126.6118	0.119	6	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO){1|C<4>,1|H<1>,2|C<2>,3|C<3>}	O(CC[6]O)	123.7330	0.000	1	124.4450	0.254	4	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)	124.5780	0.143	2	124.4450	0.254	4	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)	124.8910	0.000	1	124.4450	0.254	4	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])(COO){1|H<1>,6|C<3>}	O(CC[6]O)	123.2143	0.506	3	123.1410	0.162	5	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])(COO){2|H<1>,5|C<3>}	O(CC[6]O)	123.0310	0.307	2	123.1410	0.162	5	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])(COO){2|H<1>,5|C<3>}	O(CC[6]O)	125.6260	0.000	1	125.6260	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]C)(COO){1|H<1>,1|S<4>,3|C<3>}	O(CC[6]O)	126.8000	0.000	1	126.8000	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6,6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6,6]C)(COO){2|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	126.9700	0.000	1	126.9700	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6,6]N)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6,6]N)(COO){1|C<4>,1|N<3>,3|C<3>}	O(CC[6]O)	126.6080	0.000	1	126.6080	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|C<2>,1|H<1>,3|C<3>}	O(CC[6]O)	122.9480	0.000	1	125.7144	4.523	155	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|C<2>,4|C<3>}	O(CC[6]O)	123.8190	1.423	4	125.7144	4.523	155	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]O)	127.4830	0.000	1	125.7144	4.523	155	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	O(CC[6]O)	125.7620	0.000	1	125.7144	4.523	155	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,1|P<4>,3|C<3>}	O(CC[6]O)	126.2573	1.919	3	125.7144	4.523	155	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,2|C<4>,3|C<3>}	O(CC[6]O)	129.1467	0.543	3	125.7144	4.523	155	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)	125.6710	2.094	133	125.7144	4.523	155	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,5|C<3>}	O(CC[6]O)	123.5800	0.000	1	125.7144	4.523	155	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){3|C<3>,3|H<1>}	O(CC[6]O)	127.6185	0.432	2	125.7144	4.523	155	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){5|C<3>}	O(CC[6]O)	125.8337	2.443	6	125.7144	4.523	155	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(COO){1|H<1>,4|C<3>}	O(CC[6]O)	124.2050	0.000	1	124.4334	0.480	5	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(COO){5|C<3>}	O(CC[6]O)	124.4905	0.786	4	124.4334	0.480	5	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(COO){5|C<3>}	O(CC[6]O)	126.6495	0.650	2	126.6495	0.422	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(COO){1|C<2>,3|C<3>}	O(CC[6]O)	123.1589	2.049	12	124.1230	6.122	16	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(COO){1|C<4>,3|C<3>}	O(CC[6]O)	126.6675	0.387	2	124.1230	6.122	16	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(COO){1|H<1>,3|C<3>}	O(CC[6]O)	127.8050	0.000	1	124.1230	6.122	16	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(COO){4|C<3>}	O(CC[6]O)	126.9210	0.000	1	124.1230	6.122	16	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(COO){2|C<4>,3|C<3>}	O(CC[6]O)	126.0500	0.837	2	126.0500	0.701	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)	124.9689	0.539	11	124.9851	0.267	12	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(COO){1|C<4>,3|C<3>}	O(CC[6]O)	125.1630	0.000	1	124.9851	0.267	12	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	O(CC[6]O)	126.6687	1.145	3	124.3857	1.040	28	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|C<4>,1|S<3>,2|C<3>,2|H<1>}	O(CC[6]O)	123.4380	0.000	1	124.3857	1.040	28	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	O(CC[6]O)	124.2022	0.598	6	124.3857	1.040	28	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)	124.0233	0.864	7	124.3857	1.040	28	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	O(CC[6]O)	124.2551	0.222	10	124.3857	1.040	28	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|H<1>,1|O<2>,4|C<3>}	O(CC[6]O)	123.4280	0.000	1	124.3857	1.040	28	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]N[6])(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]N[6])(COO){2|H<1>,5|C<3>}	O(CC[6]O)	123.7794	1.733	5	123.7794	3.005	5	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[5,6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[5,6]C)(COO){4|C<3>}	O(CC[6]O)	125.3750	0.000	1	125.3750	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]O)	125.6810	3.131	2	125.2364	3.342	71	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){1|H<1>,3|C<3>}	O(CC[6]O)	123.4617	1.034	6	125.2364	3.342	71	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)	125.1257	1.691	3	125.2364	3.342	71	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){2|H<1>,3|C<3>}	O(CC[6]O)	125.4046	1.804	60	125.2364	3.342	71	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]H)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)	124.9930	0.573	2	124.9930	0.328	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]O[6]O)(C[6]C[6,6a]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]O[6]O)(C[6]C[6,6a]H)(COO){4|C<3>}	O(CC[6]O)	124.2140	0.000	1	124.2140	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]S[6]H)(C[6]C[5a,6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]S[6]H)(C[6]C[5a,6]C)(COO){4|C<3>}	O(CC[6]O)	127.6100	0.000	1	127.6100	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]S[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]S[6]H)(C[6]N[6]C)(COO){3|C<3>}	O(CC[6]O)	126.6750	0.000	1	126.6750	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]C[5a]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]C[5a]H)(C[6]N[6]C)(COO){1|S<2>,3|C<3>}	O(CC[6]O)	126.6160	0.000	1	126.6160	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]O)(COO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[6]O)	126.9770	0.000	1	126.9770	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)	122.6090	0.000	1	124.8112	5.142	6	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(C[6]N[6]C)(COO){4|C<3>}	O(CC[6]O)	125.2516	2.230	5	124.8112	5.142	6	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,1|N<2>,3|C<3>}	O(CC[6]O)	127.2030	0.562	4	126.4941	2.346	27	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,2|C<3>,2|N<2>}	O(CC[6]O)	127.2310	0.000	1	126.4941	2.346	27	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)	127.0690	0.703	3	126.4941	2.346	27	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO){4|C<3>}	O(CC[6]O)	126.2153	1.733	19	126.4941	2.346	27	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)	126.5825	0.037	2	126.5825	0.001	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6,6]HH)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6,6]HH)(C[6]C[6]H)(COO){2|C<4>,3|H<1>}	O(CC[6]O)	123.0270	0.000	1	123.0270	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6,6a]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6,6a]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)	123.0480	0.000	1	123.0480	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]CH)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]CH)(C[6]C[6]H)(COO){3|C<3>}	O(CC[6]O)	125.0790	0.000	1	125.0790	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]CH)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]CH)(C[6]C[6]O)(COO){1|C<4>,1|S<4>,2|H<1>}	O(CC[6]O)	124.2410	0.113	2	124.2410	0.013	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]CH)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]CH)(C[6]N[6]C)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	123.7078	2.941	4	124.5962	10.435	5	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]CH)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]CH)(C[6]N[6]C)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	128.1500	0.000	1	124.5962	10.435	5	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]CO)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]CO)(C[6]C[6]H)(COO){1|C<4>,2|C<3>}	O(CC[6]O)	124.6010	0.000	1	124.6010	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]HH)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]HH)(C[6]C[6]O)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[6]O)	125.4120	0.000	1	125.4120	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]HH)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]HH)(C[6]N[6]C)(COO){1|C<4>,2|C<3>}	O(CC[6]O)	126.0217	1.694	13	126.0217	2.870	13	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]HH)(C[6]N[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]HH)(C[6]N[6]H)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	125.4670	0.000	1	125.4670	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]O[6]CH)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]O[6]CH)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	123.8000	0.000	1	123.8000	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]O[6]HO)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]O[6]HO)(C[6]C[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	124.2210	0.000	1	124.2210	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OC[6])(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OC[6])(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)	124.2933	2.744	3	124.2933	7.532	3	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(COO){2|H<1>,3|C<4>}	O(CC[6]O)	122.9890	0.000	1	122.9890	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	125.4130	0.000	1	125.4130	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO){1|C<4>,4|H<1>}	O(CC[6]O)	122.6080	1.783	2	122.6080	3.180	2	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(ON[5a])(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)	C(C[6]C[6]2)(ON[5a])(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)	132.6520	0.000	1	132.6520	0.000	1	125.3274	3.813	633	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]HO)(N[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]HO)(N[6]C[6]O)(COO){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]O)	120.3940	0.000	1	120.3940	0.000	1	117.3137	4.625	4	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCo)(O)	C[6](C[6]C[6]HH)(N[6]N[6]Co)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCo)(O)	C[6](C[6]C[6]HH)(N[6]N[6]Co)(COO){1|C<3>,3|H<1>}	O(CC[6]O)	117.1520	0.000	1	117.1520	0.000	1	117.3137	4.625	4	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	C[6]-4:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OIr)(O)	C[6](C[6]C[6]HH)(N[6]C[6]Ir)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OIr)(O)	C[6](C[6]C[6]HH)(N[6]C[6]Ir)(COO){1|C<4>,4|H<1>}	O(CC[6]O)	115.8545	0.319	2	115.8545	0.102	2	117.3137	4.625	4	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	Si[6]-4:C[6]-3:C-3:	C-3:	C(C[6]Si[6]C[6])(OC)(O)	C[6](Si[6]C[6]CC)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]Si[6]C[6])(OC)(O)	C[6](Si[6]C[6]CC)(C[6]C[6]C)(COO){3|C<3>}	O(CC[6]O)	123.5290	0.000	1	123.5290	0.000	1	124.5050	1.905	2	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:O-2:O-1:	Si[6]-4:C[6]-3:C-3:	C-3:	C(C[6]Si[6]C[6])(OC)(O)	C[6](Si[6]C[6a]C[6]C)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]Si[6]C[6])(OC)(O)	C[6](Si[6]C[6a]C[6]C)(C[6]C[6]C)(COO){1|C<4>,2|C<3>,4|H<1>}	O(CC[6]O)	125.4810	0.000	1	125.4810	0.000	1	124.5050	1.905	2	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:	C[6]-3:S-2:O-1:	C[4,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[4,6]C[6])(SC)(O)	C[6](C[4,6]C[4,6]C[4]O)(C[6]C[5,6]H)(COS)	O(CC[6]S)	C(C[6]C[4,6]C[6])(SC)(O)	C[6](C[4,6]C[4,6]C[4]O)(C[6]C[5,6]H)(COS){1|O<2>,2|H<1>,4|C<4>}	O(CC[6]S)	123.1705	0.264	2	123.1705	0.070	2	123.1705	0.070	2	125.1371	3.987	741	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	2:2:3:	3:	C[6]-3:C-3:O-1:	C[6]-2:C[6]-2:C-3:	C-3:	C(C[6]C[6]2)(CCC)(O)	C[6](C[6]C[6])2(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CCC)(O)	C[6](C[6]C[6])2(CCO){1|C<2>}	O(CC[6]C)	118.6430	0.000	1	118.6430	0.000	1	118.6430	0.000	1	118.6430	0.000	1	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	2:3:3:	3:	C[6]-3:C[6a]-3:O-1:	S[6]-2:C[6]-3:C-3:	C-3:	C(C[6]C[6]S[6])(C[6a]C[6a]2)(O)	C[6](S[6]C[6,6a])(C[6]N[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6]S[6])(C[6a]C[6a]2)(O)	C[6](S[6]C[6,6a])(C[6]N[6]H)(CC[6a]O){1|C<4>,2|C<3>}	O(CC[6a]C[6])	118.7330	0.000	1	118.7330	0.000	1	118.7330	0.000	1	119.0687	0.289	3	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	2:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-2:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NHH)(O)	C[6](N[6]C[6,6a])(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NHH)(O)	C[6](N[6]C[6,6a])(C[6]N[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	118.7840	0.000	1	119.2365	0.410	2	119.2365	0.410	2	119.0687	0.289	3	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	2:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-2:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NHH)(O)	C[6](N[6]C[6,6a])(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NHH)(O)	C[6](N[6]C[6,6a])(C[6]N[6]H)(CNO){1|Pt<4>,2|C<3>}	O(CC[6]N)	119.6890	0.000	1	119.2365	0.410	2	119.2365	0.410	2	119.0687	0.289	3	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:2:3:	3:	C[6]-3:C-3:O-1:	C[6]-3:C[6]-2:C-3:	C-3:	C(C[6]C[6]2)(CCH)(O)	C[6](C[6]C[6]H)(C[6]C[6])(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CCH)(O)	C[6](C[6]C[6]H)(C[6]C[6])(CCO){1|C<3>,2|H<1>}	O(CC[6]C)	114.3190	0.000	1	114.3190	0.000	1	114.3190	0.000	1	120.5070	3.378	44	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:2:3:	3:	C[6]-3:C-3:O-1:	C[6]-3:O[6]-2:C-3:	C-3:	C(C[6]C[6]O[6])(CCC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(CCO)	O(CC[6]C)	C(C[6]C[6]O[6])(CCC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(CCO){1|C<4>,4|H<1>}	O(CC[6]C)	122.3570	0.000	1	122.3570	0.000	1	122.3570	0.000	1	120.5070	3.378	44	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:2:3:	3:	C[6]-3:C[6a]-3:O-1:	C[5a,6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[5a,6]N[6])(C[6a]C[6a]2)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6])(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[5a,6]N[6])(C[6a]C[6a]2)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6])(CC[6a]O){1|C<4>,2|C<3>,3|H<1>}	O(CC[6a]C[6])	120.4130	1.355	2	120.4130	1.836	2	120.4130	1.836	2	120.5070	3.378	44	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:2:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6](C[6]C[6]C)(N[6]N[6])(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6](C[6]C[6]C)(N[6]N[6])(CC[6a]O){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]C[6])	117.6730	0.000	1	117.6730	0.000	1	117.6730	0.000	1	120.5070	3.378	44	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:2:3:	3:	C[6]-3:C[6a]-3:O-1:	N[5,6]-3:N[6]-2:C-3:	C-3:	C(C[6]N[5,6]N[6])(C[6a]C[6a]2)(O)	C[6](N[5,6]C[5,6a]C[5,6])(N[6]C[6,6a])(CC[6a]O)	O(CC[6a]C[6])	C(C[6]N[5,6]N[6])(C[6a]C[6a]2)(O)	C[6](N[5,6]C[5,6a]C[5,6])(N[6]C[6,6a])(CC[6a]O){6|C<3>}	O(CC[6a]C[6])	118.5220	0.000	1	118.5220	0.000	1	118.5220	0.000	1	120.5070	3.378	44	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:2:3:	3:	C[6]-3:N-3:O-1:	C[5a,6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[5a,6]N[6])(NHH)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6])(CNO)	O(CC[6]N)	C(C[6]C[5a,6]N[6])(NHH)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6])(CNO){1|C<3>,2|C<4>,2|N<3>}	O(CC[6]N)	121.1940	0.000	1	121.1940	0.000	1	121.1940	0.000	1	120.5070	3.378	44	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:2:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-2:C-3:	C-3:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]C[6])(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]C[6])(CNO){1|N<3>,2|H<1>}	O(CC[6]N)	119.1420	0.000	1	119.1420	0.000	1	119.3465	0.084	2	120.5070	3.378	44	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:2:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-2:C-3:	C-3:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]N[6]H)(C[6]C[6])(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]N[6]H)(C[6]C[6])(CNO){1|C<3>,1|H<1>}	O(CC[6]N)	119.5510	0.000	1	119.5510	0.000	1	119.3465	0.084	2	120.5070	3.378	44	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:2:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(NCC)(O)	C[6](C[6]C[6]O)(N[6]C[6])(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCC)(O)	C[6](C[6]C[6]O)(N[6]C[6])(CNO){1|C<4>,1|N<3>}	O(CC[6]N)	118.4760	0.000	1	118.4760	0.000	1	120.5011	3.146	8	120.5070	3.378	44	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:2:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]H)(O)	C[6](C[6]N[6]H)(N[6]C[6])(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]H)(O)	C[6](C[6]N[6]H)(N[6]C[6])(CNO){1|Zn<4>,1|C<3>,1|H<1>}	O(CC[6]N)	121.8732	1.400	4	121.8732	1.961	4	120.5011	3.146	8	120.5070	3.378	44	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:2:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(NHH)(O)	C[6](C[6]N[6]H)(N[6]C[6])(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NHH)(O)	C[6](C[6]N[6]H)(N[6]C[6])(CNO){1|Au<2>,1|C<3>,1|H<1>}	O(CC[6]N)	118.8660	0.000	1	119.3467	0.253	3	120.5011	3.146	8	120.5070	3.378	44	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:2:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(NHH)(O)	C[6](C[6]N[6]H)(N[6]C[6])(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NHH)(O)	C[6](C[6]N[6]H)(N[6]C[6])(CNO){1|Zn<4>,1|C<3>,1|H<1>}	O(CC[6]N)	119.5870	0.400	2	119.3467	0.253	3	120.5011	3.146	8	120.5070	3.378	44	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:2:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:O[6]-2:C-3:	C-3:	C(C[6]C[6]O[6])(NCH)(O)	C[6](C[6]C[6]H)(O[6]C[6])(CNO)	O(CC[6]N)	C(C[6]C[6]O[6])(NCH)(O)	C[6](C[6]C[6]H)(O[6]C[6])(CNO){1|H<1>,2|C<3>,2|C<4>}	O(CC[6]N)	120.8480	0.000	1	120.8480	0.000	1	121.2480	0.320	2	120.5070	3.378	44	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:2:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:O[6]-2:C-3:	C-3:	C(C[6]C[6]O[6])(NHO)(O)	C[6](C[6]C[6]C)(O[6]C[6])(CNO)	O(CC[6]N)	C(C[6]C[6]O[6])(NHO)(O)	C[6](C[6]C[6]C)(O[6]C[6])(CNO){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]N)	121.6480	0.000	1	121.6480	0.000	1	121.2480	0.320	2	120.5070	3.378	44	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:2:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:S[6]-2:C-3:	C-3:	C(C[6]C[6]S[6])(NCH)(O)	C[6](C[6]S[6]C)(S[6]C[6])(CNO)	O(CC[6]N)	C(C[6]C[6]S[6])(NCH)(O)	C[6](C[6]S[6]C)(S[6]C[6])(CNO){2|C<3>}	O(CC[6]N)	120.7805	0.281	6	120.7805	0.079	6	120.8451	0.186	9	120.5070	3.378	44	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:2:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:S[6]-2:C-3:	C-3:	C(C[6]C[6]S[6])(NC[6a]H)(O)	C[6](C[6]O[6]C)(S[6]C[6])(CNO)	O(CC[6]N)	C(C[6]C[6]S[6])(NC[6a]H)(O)	C[6](C[6]O[6]C)(S[6]C[6])(CNO){1|C<4>,2|H<1>}	O(CC[6]N)	120.9743	0.714	3	120.9743	0.510	3	120.8451	0.186	9	120.5070	3.378	44	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:2:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Co)(O)	C[6](N[6]C[6]Co)(C[6]C[6])(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Co)(O)	C[6](N[6]C[6]Co)(C[6]C[6])(CNO){1|C<2>,1|C<3>}	O(CC[6]N)	121.8820	0.000	1	121.8820	0.000	1	120.8740	2.032	2	120.5070	3.378	44	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:2:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(NPdN)(O)	C[6](N[6]C[6]Pd)(C[6]C[6])(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NPdN)(O)	C[6](N[6]C[6]Pd)(C[6]C[6])(CNO){1|C<2>,2|H<1>}	O(CC[6]N)	119.8660	0.000	1	119.8660	0.000	1	120.8740	2.032	2	120.5070	3.378	44	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:2:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:N[6]-2:C-3:	C-3:	C(C[6]N[6]2)(NCoC)(O)	C[6](N[6]C[6]Co)(N[6]C[6])(CNO)	O(CC[6]N)	C(C[6]N[6]2)(NCoC)(O)	C[6](N[6]C[6]Co)(N[6]C[6])(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	122.4237	0.743	8	122.4237	0.552	8	121.5260	2.151	12	120.5070	3.378	44	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:2:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:N[6]-2:C-3:	C-3:	C(C[6]N[6]2)(NNiC)(O)	C[6](N[6]C[6]Ni)(N[6]C[6])(CNO)	O(CC[6]N)	C(C[6]N[6]2)(NNiC)(O)	C[6](N[6]C[6]Ni)(N[6]C[6])(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	119.7305	0.388	4	119.7305	0.150	4	121.5260	2.151	12	120.5070	3.378	44	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:2:3:	3:	C[6]-3:N[6]-3:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(N[6]C[6]2)(O)	C[6](C[6]C[6]H)(N[6]N[6])(CN[6]O)	O(CC[6]N[6])	C(C[6]C[6]N[6])(N[6]C[6]2)(O)	C[6](C[6]C[6]H)(N[6]N[6])(CN[6]O){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]N[6])	118.0640	0.000	1	118.0640	0.000	1	118.0640	0.000	1	120.5070	3.378	44	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:2:3:	3:	C[6a]-3:C[6]-3:O-1:	N[6]-3:N[6]-2:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]N[6]2)(O)	C[6](N[6]C[6a]S[6])(N[6]C[6])(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]N[6]2)(O)	C[6](N[6]C[6a]S[6])(N[6]C[6])(CC[6a]O){1|N<2>,1|N<3>,2|C<3>,2|O<1>}	O(CC[6a]C[6])	116.4910	0.000	1	116.4910	0.000	1	116.4910	0.000	1	120.5070	3.378	44	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[5]-3:C[6]-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[5]O)	O(CC[5]C[6])	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[5]O){1|C<3>,2|H<1>}	O(CC[5]C[6])	117.7400	0.000	1	117.7400	0.000	1	117.7400	0.000	1	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6]-3:O-1:	C[5a,6]-3:C[5a,6]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6]C[5a,6]2)(O)	C[6](C[5a,6]N[5a,6]C[5a])2(CC[5a]O)	O(CC[5a]C[6])	C(C[5a]C[5a]N[5a])(C[6]C[5a,6]2)(O)	C[6](C[5a,6]N[5a,6]C[5a])2(CC[5a]O){1|B<4>,2|C<4>,4|C<3>}	O(CC[5a]C[6])	117.6997	0.742	3	117.6997	0.550	3	117.6997	0.550	3	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6]-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[5a]O)	O(CC[5a]C[6])	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[5a]O){1|C<3>,2|H<1>}	O(CC[5a]C[6])	117.1770	0.000	1	117.1770	0.000	1	117.2570	0.013	2	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6]-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[5a]O)	O(CC[5a]C[6])	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[5a]O){1|C<3>,2|H<1>}	O(CC[5a]C[6])	117.3370	0.000	1	117.3370	0.000	1	117.2570	0.013	2	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CCC)(O)	C[6](C[6]C[5,6]C[6])(C[6]C[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CCC)(O)	C[6](C[6]C[5,6]C[6])(C[6]C[6]H)(CCO){1|H<1>,2|C<4>,3|C<3>}	O(CC[6]C)	119.3970	0.215	2	120.0663	1.367	3	119.5276	4.349	14	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CCC)(O)	C[6](C[6]C[5,6]C[6])(C[6]C[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CCC)(O)	C[6](C[6]C[5,6]C[6])(C[6]C[6]H)(CCO){2|C<3>,2|H<1>,3|C<4>}	O(CC[6]C)	121.4050	0.000	1	120.0663	1.367	3	119.5276	4.349	14	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CCH)(O)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CCH)(O)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCO){2|C<3>}	O(CC[6]C)	118.2780	0.000	1	118.2780	0.000	1	119.5276	4.349	14	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CCH)(O)	C[6](C[6]C[6]H)2(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CCH)(O)	C[6](C[6]C[6]H)2(CCO){1|C<3>,1|H<1>}	O(CC[6]C)	119.9610	0.000	1	118.2336	0.632	7	119.5276	4.349	14	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CCH)(O)	C[6](C[6]C[6]H)2(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CCH)(O)	C[6](C[6]C[6]H)2(CCO){1|N<3>,2|H<1>}	O(CC[6]C)	117.9457	0.249	6	118.2336	0.632	7	119.5276	4.349	14	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CC[6]O)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CC[6]O)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCO){1|Br<1>,1|C<2>,1|H<1>}	O(CC[6]C)	123.8160	0.000	1	123.7580	0.007	2	119.5276	4.349	14	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CC[6]O)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CC[6]O)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCO){1|Br<1>,1|C<3>,1|H<1>}	O(CC[6]C)	123.7000	0.000	1	123.7580	0.007	2	119.5276	4.349	14	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CHH)(O)	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CHH)(O)	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]C)(CCO){1|H<1>,4|C<3>}	O(CC[6]C)	119.7590	0.000	1	119.7590	0.000	1	119.5276	4.349	14	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(CCH)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]N[6])(CCH)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]C)	115.7320	0.000	1	115.7320	0.000	1	115.7320	0.000	1	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(C[6]C[6]2)(O)	C[6](C[6]C[6]H)2(CC[6]O)	O(CC[6]2)	C(C[6]C[6,6]C[6])(C[6]C[6]2)(O)	C[6](C[6]C[6]H)2(CC[6]O){1|C<2>,2|H<1>}	O(CC[6]2)	116.1310	0.000	1	116.1310	0.000	1	118.0490	7.357	2	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)2(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC[6]O)	O(CC[6]2)	C(C[6]C[6]2)2(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC[6]O){1|C<3>,2|H<1>}	O(CC[6]2)	119.9670	0.000	1	119.9670	0.000	1	118.0490	7.357	2	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6]-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])2(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]O)	O(CC[6]2)	C(C[6]C[6]N[6])2(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]O){1|C<3>,2|H<1>}	O(CC[6]2)	116.8520	1.066	2	116.8520	1.137	2	119.1904	2.837	25	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6]-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])2(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]O)	O(CC[6]2)	C(C[6]C[6]N[6])2(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]O){1|C<3>,2|H<1>}	O(CC[6]2)	121.3045	1.487	2	120.8233	1.581	4	119.1904	2.837	25	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6]-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])2(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]O)	O(CC[6]2)	C(C[6]C[6]N[6])2(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]O){1|H<1>,2|C<3>}	O(CC[6]2)	120.3420	1.267	2	120.8233	1.581	4	119.1904	2.837	25	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6]-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])2(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]O)	O(CC[6]2)	C(C[6]C[6]N[6])2(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]O){1|H<1>,2|C<3>}	O(CC[6]2)	117.9370	0.126	2	117.9370	0.016	2	119.1904	2.837	25	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6]-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])2(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]O)	O(CC[6]2)	C(C[6]C[6]N[6])2(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]O){1|H<1>,2|C<3>}	O(CC[6]2)	116.8330	0.000	1	116.8330	0.000	1	119.1904	2.837	25	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6]-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])2(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]O)	O(CC[6]2)	C(C[6]C[6]N[6])2(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]O){1|C<3>,2|H<1>}	O(CC[6]2)	119.3784	1.445	16	119.3784	2.089	16	119.1904	2.837	25	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[5,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,5,6]O[5])(C[6]C[6]O)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,5,6]O[5])(C[6]C[6]O)(CC[6a]O){1|C<3>,5|C<4>}	O(CC[6a]C[6])	120.3500	0.000	1	120.3500	0.000	1	121.1070	1.146	2	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[5,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]N[5,6]N[5])(C[6]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]N[5,6]N[5])(C[6]C[6]H)(CC[6a]O){1|H<1>,1|N<3>,3|C<4>}	O(CC[6a]C[6])	121.8640	0.000	1	121.8640	0.000	1	121.1070	1.146	2	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[5a,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]C)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]C)(CC[6a]O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CC[6a]C[6])	117.7260	0.000	1	117.7260	0.000	1	117.7260	0.000	1	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6]C[3x6]O[6])(C[6]C[6,6]O)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6]C[3x6]O[6])(C[6]C[6,6]O)(CC[6a]O){1|C<3>,5|C<4>}	O(CC[6a]C[6])	120.3943	0.327	3	120.3943	0.107	3	119.5486	1.930	5	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6]C[5,6]C[6,6])(C[6]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6]C[5,6]C[6,6])(C[6]C[6]H)(CC[6a]O){2|O<2>,5|C<3>}	O(CC[6a]C[6])	119.3150	0.000	1	119.3150	0.000	1	119.5486	1.930	5	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6]N[6,6]N[6])(C[6]C[6,6a]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6]N[6,6]N[6])(C[6]C[6,6a]H)(CC[6a]O){2|C<3>,2|C<4>}	O(CC[6a]C[6])	117.2450	0.000	1	117.2450	0.000	1	119.5486	1.930	5	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6,6a]-3:C[5,6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]N[5,6]N[5])(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]N[5,6]N[5])(CC[6a]O){2|C<4>,4|C<3>}	O(CC[6a]C[6])	120.9770	0.000	1	120.9770	0.000	1	120.9770	0.000	1	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CC[6a]O){1|C<4>,2|C<3>,3|H<1>}	O(CC[6a]C[6])	120.7280	0.000	1	120.2675	0.424	2	120.1420	0.259	3	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CC[6a]O){2|O<2>,3|C<3>}	O(CC[6a]C[6])	119.8070	0.000	1	120.2675	0.424	2	120.1420	0.259	3	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6])(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6])(CC[6a]O){1|C<4>,1|H<1>,5|C<3>}	O(CC[6a]C[6])	119.8910	0.000	1	119.8910	0.000	1	120.1420	0.259	3	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6,6a]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6,6a]N[6])(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]O)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6,6a]N[6])(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]O)(CC[6a]O){1|N<2>,2|C<3>,2|H<1>}	O(CC[6a]C[6])	118.0930	0.000	1	118.0930	0.000	1	118.0930	0.000	1	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6](C[6]C[5a,6]C[6a])(N[6]C[6a]C[6])(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6](C[6]C[5a,6]C[6a])(N[6]C[6a]C[6])(CC[6a]O){1|H<1>,7|C<3>}	O(CC[6a]C[6])	121.4495	1.729	2	121.4495	2.989	2	119.4317	1.451	19	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6](C[6]C[6,6a]C)(N[6]C[6]O)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6](C[6]C[6,6a]C)(N[6]C[6]O)(CC[6a]O){1|C<4>,2|C<3>}	O(CC[6a]C[6])	119.6850	0.000	1	119.6850	0.000	1	119.4317	1.451	19	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CC[6a]O){2|C<3>,2|O<1>}	O(CC[6a]C[6])	118.9211	0.669	9	118.9211	0.447	9	119.4317	1.451	19	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]H)(CC[6a]O){2|C<3>,2|O<1>}	O(CC[6a]C[6])	119.9003	0.530	6	119.9003	0.281	6	119.4317	1.451	19	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(CC[6a]O){1|C<3>,2|H<1>}	O(CC[6a]C[6])	116.9270	0.000	1	116.9270	0.000	1	119.4317	1.451	19	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6a]-3:O-1:	N[5a,6]-3:C[6,6]-3:C-3:	C-3:	C(C[6]N[5a,6]C[6,6])(C[6a]C[6a]2)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6])(CC[6a]O)	O(CC[6a]C[6])	C(C[6]N[5a,6]C[6,6])(C[6a]C[6a]2)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6])(CC[6a]O){1|H<1>,1|O<1>,5|C<3>}	O(CC[6a]C[6])	118.4880	0.000	1	118.4880	0.000	1	118.4880	0.000	1	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6a]-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CC[6a]O){1|C<3>,2|H<1>}	O(CC[6a]C[6])	114.6840	1.720	5	114.6840	2.960	5	116.0777	4.385	9	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6a]-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6a]O){1|C<3>,2|H<1>}	O(CC[6a]C[6])	117.5390	0.697	2	117.5390	0.486	2	116.0777	4.385	9	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6a]-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CC[6a]O){1|C<3>,2|H<1>}	O(CC[6a]C[6])	118.1005	0.767	2	118.1005	0.589	2	116.0777	4.385	9	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[5,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(NC[6a]H)(O)	C[6](C[5,6]C[5,6]O[5])(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[5,6]C[6])(NC[6a]H)(O)	C[6](C[5,6]C[5,6]O[5])(C[6]C[6]H)(CNO){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]N)	122.5100	0.000	1	122.5100	0.000	1	122.5100	0.000	1	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[5a,6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[5a,6]N[6])(NHH)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[5a,6]N[6])(NHH)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]H)(CNO){1|C<3>,1|N<2>,1|N<3>,2|C<4>}	O(CC[6]N)	119.5810	0.000	1	119.5810	0.000	1	118.8150	1.174	2	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[5a,6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[5a,6]N[6])(NPdC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]Pd)(CNO)	O(CC[6]N)	C(C[6]C[5a,6]N[6])(NPdC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]Pd)(CNO){2|H<1>,3|C<3>}	O(CC[6]N)	118.0490	0.000	1	118.0490	0.000	1	118.8150	1.174	2	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6])(NCC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6,6a]C[6])(NCC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CNO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6]N)	117.6990	0.000	1	117.6990	0.000	1	117.6990	0.000	1	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6,6a]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6,6a]N[6])(NC[6a]Co)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]Co)(CNO)	O(CC[6]N)	C(C[6]C[6,6a]N[6])(NC[6a]Co)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]Co)(CNO){2|H<1>,3|C<3>}	O(CC[6]N)	122.8935	0.506	2	122.8935	0.256	2	121.9548	1.448	4	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6,6a]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6,6a]N[6])(NPdC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]Pd)(CNO)	O(CC[6]N)	C(C[6]C[6,6a]N[6])(NPdC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]Pd)(CNO){2|H<1>,3|C<3>}	O(CC[6]N)	121.0160	0.751	2	121.0160	0.564	2	121.9548	1.448	4	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6,6a]C)(C[6]N[6]C)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6,6a]C)(C[6]N[6]C)(CNO){1|C<4>,2|C<3>}	O(CC[6]N)	118.2890	0.000	1	118.2890	0.000	1	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]C)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]C)(C[6]C[6]H)(CNO){1|N<3>,2|H<1>}	O(CC[6]N)	116.3930	0.000	1	116.3930	0.000	1	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]C)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]C)(C[6]N[6]H)(CNO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]N)	117.7265	1.275	2	117.2807	1.409	3	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]C)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]C)(C[6]N[6]H)(CNO){1|Hg<4>,1|C<3>,1|H<1>}	O(CC[6]N)	116.3890	0.000	1	117.2807	1.409	3	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|C<3>,1|C<4>,1|N<3>}	O(CC[6]N)	116.8170	0.147	2	118.1920	0.416	27	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Co<5>,1|C<3>,1|H<1>}	O(CC[6]N)	118.1540	0.000	1	118.1920	0.416	27	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Co<6>,1|C<3>,1|H<1>}	O(CC[6]N)	118.6267	0.682	6	118.1920	0.416	27	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Cu<5>,1|C<3>,1|H<1>}	O(CC[6]N)	118.5670	0.583	2	118.1920	0.416	27	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Mn<6>,1|C<3>,1|H<1>}	O(CC[6]N)	118.0460	0.272	4	118.1920	0.416	27	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Ni<6>,1|C<3>,1|H<1>}	O(CC[6]N)	118.6700	0.312	4	118.1920	0.416	27	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Zn<4>,1|C<3>,1|H<1>}	O(CC[6]N)	118.3740	0.000	1	118.1920	0.416	27	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Zn<5>,1|C<3>,1|H<1>}	O(CC[6]N)	117.8287	0.416	4	118.1920	0.416	27	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Zn<6>,1|C<3>,1|H<1>}	O(CC[6]N)	117.9833	0.315	3	118.1920	0.416	27	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)2(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)2(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	118.4435	1.199	2	118.4435	1.437	2	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6,6a]H)(C[6]C[6,6]O)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6,6a]H)(C[6]C[6,6]O)(CNO){1|O<2>,3|C<3>}	O(CC[6]N)	119.4360	0.000	1	119.4360	0.000	1	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]N)	121.4190	0.000	1	121.5635	0.381	6	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	121.6120	1.369	2	121.5635	0.381	6	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO){1|C<4>,2|C<3>}	O(CC[6]N)	121.5975	0.012	2	121.5635	0.381	6	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	121.5430	0.000	1	121.5635	0.381	6	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Br<1>,1|C<3>,1|H<1>}	O(CC[6]N)	120.7380	0.000	1	119.7959	0.810	36	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	118.2210	0.000	1	119.7959	0.810	36	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|C<4>,2|C<3>}	O(CC[6]N)	119.4787	0.817	18	119.7959	0.810	36	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Co<6>,1|C<3>,1|H<1>}	O(CC[6]N)	119.5760	0.728	2	119.7959	0.810	36	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Cu<5>,1|C<3>,1|H<1>}	O(CC[6]N)	120.5745	0.416	2	119.7959	0.810	36	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|O<1>,2|C<3>}	O(CC[6]N)	120.6118	0.828	4	119.7959	0.810	36	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Pd<4>,1|C<3>,1|H<1>}	O(CC[6]N)	120.0490	1.068	3	119.7959	0.810	36	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Re<6>,1|C<3>,1|H<1>}	O(CC[6]N)	120.7540	0.000	2	119.7959	0.810	36	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Ru<6>,1|C<3>,1|H<1>}	O(CC[6]N)	119.5573	0.551	3	119.7959	0.810	36	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]O)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]O)(CNO){2|C<4>,2|H<1>}	O(CC[6]N)	121.2900	0.000	1	121.2900	0.000	1	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)2(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	O(CC[6]N)	119.7523	1.115	14	119.7523	1.243	14	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]O)2(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]O)2(CNO){1|C<4>,4|H<1>}	O(CC[6]N)	119.1190	0.000	1	119.1190	0.000	1	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[3x6]H)(O)	C[6](C[6]C[6]H)2(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC[3x6]H)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	O(CC[6]N)	118.8975	0.828	4	118.8975	0.686	4	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[6]H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC[6]H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Re<6>,1|C<3>,1|H<1>}	O(CC[6]N)	118.8880	0.000	1	118.8880	0.000	1	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[6]H)(O)	C[6](C[6]C[6]H)2(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC[6]H)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	O(CC[6]N)	121.9220	0.000	1	121.9220	0.000	1	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6,6a]H)(C[6]C[6]O)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6,6a]H)(C[6]C[6]O)(CNO){1|N<2>,2|C<3>}	O(CC[6]N)	121.1990	0.000	1	121.1990	0.000	1	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]N)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]N)(CNO){2|C<3>}	O(CC[6]N)	117.7720	0.000	1	117.7720	0.000	1	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO){1|C<3>,1|H<1>,1|O<1>}	O(CC[6]N)	121.3090	0.000	1	121.3090	0.000	1	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Cu<5>,1|C<3>,1|H<1>}	O(CC[6]N)	119.8530	0.000	1	120.6045	1.488	14	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Hg<4>,1|C<3>,1|H<1>}	O(CC[6]N)	121.1338	1.420	5	120.6045	1.488	14	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Re<6>,1|C<3>,1|H<1>}	O(CC[6]N)	120.4886	1.158	7	120.6045	1.488	14	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Zn<4>,1|C<3>,1|H<1>}	O(CC[6]N)	119.5210	0.000	1	120.6045	1.488	14	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)2(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)2(CNO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]N)	120.3630	0.000	1	120.2124	0.077	8	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)2(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	O(CC[6]N)	120.1909	0.293	7	120.2124	0.077	8	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NDD)(O)	C[6](C[6]C[6]H)2(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NDD)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	O(CC[6]N)	118.9400	0.134	2	118.9400	0.018	2	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6,6]O)(C[6]C[6]O)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6,6]O)(C[6]C[6]O)(CNO){1|C<3>,1|C<4>,1|H<1>,1|N<4>,1|O<2>}	O(CC[6]N)	122.0365	0.332	2	122.0365	0.110	2	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]N)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]N)(CNO){2|C<3>}	O(CC[6]N)	118.6783	0.445	4	118.6783	0.198	4	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]N)	119.0217	0.471	19	119.4494	0.559	90	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	119.0790	0.446	18	119.4494	0.559	90	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Cd<6>,1|C<3>,1|H<1>}	O(CC[6]N)	118.1265	1.578	2	119.4494	0.559	90	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Co<6>,1|C<3>,1|H<1>}	O(CC[6]N)	120.0892	0.640	22	119.4494	0.559	90	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Cu<5>,1|C<3>,1|H<1>}	O(CC[6]N)	119.8225	0.561	4	119.4494	0.559	90	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Cu<8>,1|C<3>,1|H<1>}	O(CC[6]N)	119.9440	0.000	1	119.4494	0.559	90	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	118.9370	0.000	1	119.4494	0.559	90	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Mn<6>,1|C<3>,1|H<1>}	O(CC[6]N)	119.4490	0.310	3	119.4494	0.559	90	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Ni<6>,1|C<3>,1|H<1>}	O(CC[6]N)	119.7574	0.763	9	119.4494	0.559	90	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Pd<4>,1|C<3>,1|H<1>}	O(CC[6]N)	118.8490	0.375	2	119.4494	0.559	90	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Pt<4>,1|C<3>,1|H<1>}	O(CC[6]N)	119.1030	1.004	4	119.4494	0.559	90	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Ru<6>,1|C<3>,1|H<1>}	O(CC[6]N)	119.7385	0.146	4	119.4494	0.559	90	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Zn<6>,1|C<3>,1|H<1>}	O(CC[6]N)	119.9970	0.000	1	119.4494	0.559	90	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)2(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)2(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	119.6760	0.000	1	119.1558	0.401	55	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)2(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	O(CC[6]N)	119.1461	0.635	54	119.1558	0.401	55	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6,6a]H)(C[6]C[6]O)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6,6a]H)(C[6]C[6]O)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	124.9590	0.000	1	124.9590	0.000	1	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]N)	121.7220	0.000	1	121.7220	0.000	1	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]N)	121.4367	0.205	3	121.1600	0.447	10	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	121.0414	0.776	7	121.1600	0.447	10	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)(C[6]N[6]S)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)(C[6]N[6]S)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	119.3330	0.000	1	119.3330	0.000	1	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)2(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	O(CC[6]N)	120.5869	0.833	42	120.5869	0.694	42	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHO)(O)	C[6](C[6]C[6]H)2(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHO)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	O(CC[6]N)	120.9440	0.000	1	120.9440	0.000	1	119.6509	1.393	333	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NCC)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCC)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(CNO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6]N)	118.3780	0.000	1	118.3780	0.000	1	121.8788	4.630	92	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NCH)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCH)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO){2|C<3>,2|O<1>}	O(CC[6]N)	119.9345	0.299	2	119.9345	0.089	2	121.8788	4.630	92	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NCH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(CNO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6]N)	117.5850	0.359	3	117.5850	0.129	3	121.8788	4.630	92	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NCH)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCH)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(CNO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6]N)	119.8940	0.000	1	119.8940	0.000	1	121.8788	4.630	92	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NCH)(O)	C[6](C[6]C[6]O)(N[6]C[6]C)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCH)(O)	C[6](C[6]C[6]O)(N[6]C[6]C)(CNO){1|C<3>,1|C<4>,1|O<2>}	O(CC[6]N)	120.8267	1.769	3	120.8267	3.130	3	121.8788	4.630	92	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[5]H)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[5]H)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO){2|C<3>,2|O<1>}	O(CC[6]N)	125.1460	0.000	1	125.1460	0.000	1	121.8788	4.630	92	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[5a]H)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[5a]H)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO){2|C<3>,2|O<1>}	O(CC[6]N)	121.3879	1.347	10	121.3879	1.813	10	121.8788	4.630	92	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6]H)(O)	C[6](C[6]C[5a,6]O)(N[6]S[6]C)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6]H)(O)	C[6](C[6]C[5a,6]O)(N[6]S[6]C)(CNO){1|C<3>,1|S<2>,2|O<1>}	O(CC[6]N)	123.3519	1.354	10	123.3519	1.833	10	121.8788	4.630	92	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6]H)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6]H)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO){2|C<3>,2|O<1>}	O(CC[6]N)	124.0097	1.072	26	124.0097	1.150	26	121.8788	4.630	92	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Au)(O)	C[6](C[6]C[6,6a]H)(N[6]C[6]Au)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Au)(O)	C[6](C[6]C[6,6a]H)(N[6]C[6]Au)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	121.8970	0.000	1	121.8970	0.000	1	121.8788	4.630	92	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]H)(O)	C[6](C[6]C[5a,6]O)(N[6]S[6]C)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]H)(O)	C[6](C[6]C[5a,6]O)(N[6]S[6]C)(CNO){1|C<3>,1|S<2>,2|O<1>}	O(CC[6]N)	122.6995	0.057	2	122.6995	0.003	2	121.8788	4.630	92	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]H)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]H)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO){2|C<3>,2|O<1>}	O(CC[6]N)	120.7045	1.071	24	120.7045	1.147	24	121.8788	4.630	92	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]H)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]H)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]H)(CNO){2|C<3>,2|O<1>}	O(CC[6]N)	120.6915	0.698	4	120.6915	0.487	4	121.8788	4.630	92	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NHH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NHH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	117.9077	1.158	3	117.9077	1.341	3	121.8788	4.630	92	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NHN)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NHN)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO){2|C<3>,2|O<1>}	O(CC[6]N)	121.9810	0.000	1	121.9810	0.000	1	121.8788	4.630	92	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[5,6]-3:C[6]-3:C-3:	C-3:	C(C[6]N[5,6]C[6])(NCH)(O)	C[6](N[5,6]C[5,6]O[5])(C[6]C[6,6a]H)(CNO)	O(CC[6]N)	C(C[6]N[5,6]C[6])(NCH)(O)	C[6](N[5,6]C[5,6]O[5])(C[6]C[6,6a]H)(CNO){1|In<6>,1|O<2>,2|C<3>}	O(CC[6]N)	118.7250	0.000	1	118.7250	0.000	1	118.7250	0.000	1	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NCC)(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCC)(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	118.2180	0.000	1	118.2180	0.000	1	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NCH)(O)	C[6](N[6]C[3]C[6])(C[6]C[6]O)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCH)(O)	C[6](N[6]C[3]C[6])(C[6]C[6]O)(CNO){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	O(CC[6]N)	121.1960	1.619	3	121.1960	2.622	3	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NCH)(O)	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCH)(O)	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	118.3340	1.189	2	118.3340	1.415	2	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NCH)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCH)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	120.3200	0.000	1	120.3200	0.000	1	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NCH)(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCH)(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	119.8630	0.000	1	119.8630	0.000	1	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[5]Pd)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[5]Pd)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	119.3917	1.348	6	119.3917	1.818	6	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[5a]Cu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[5a]Cu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	120.5550	0.000	1	120.7072	0.317	5	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[5a]Cu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[5a]Cu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	120.7452	0.643	4	120.7072	0.317	5	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6]Co)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6]Co)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	121.2302	1.824	6	120.5906	3.156	25	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6]Co)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6]Co)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	120.3886	1.762	19	120.5906	3.156	25	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6]Cu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6]Cu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	117.7857	0.995	3	117.7857	0.991	3	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6]Fe)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6]Fe)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	117.0205	0.069	2	117.0205	0.005	2	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6]Ni)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6]Ni)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	121.2000	0.000	1	119.6716	0.864	7	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6]Ni)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6]Ni)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	119.4168	0.701	6	119.6716	0.864	7	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6]Pd)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6]Pd)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	119.9980	0.000	1	120.4183	0.225	3	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6]Pd)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6]Pd)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	120.6285	0.431	2	120.4183	0.225	3	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6]Ru)(O)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6]Ru)(O)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	119.0660	0.000	1	119.0660	0.000	1	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Al)(O)	C[6](N[6]C[6]Al)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Al)(O)	C[6](N[6]C[6]Al)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	119.6805	0.412	4	119.6805	0.169	4	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Co)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Co)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CNO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]N)	119.7670	0.000	1	120.6527	0.916	72	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Co)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Co)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	120.3362	1.017	36	120.6527	0.916	72	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Co)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Co)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	121.0035	0.770	35	120.6527	0.916	72	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Co)(O)	C[6](N[6]C[6]Co)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Co)(O)	C[6](N[6]C[6]Co)(C[6]N[6]H)(CNO){1|C<3>,1|H<1>}	O(CC[6]N)	120.7614	0.591	8	120.7614	0.349	8	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Cr)(O)	C[6](N[6]C[6]Cr)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Cr)(O)	C[6](N[6]C[6]Cr)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	119.7910	1.001	20	119.7910	1.001	20	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Cu)(O)	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Cu)(O)	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	117.8290	0.000	1	117.8290	0.000	1	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Cu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Cu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	119.5012	0.977	6	119.3687	1.022	30	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Cu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Cu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO){1|Cl<1>,2|C<3>}	O(CC[6]N)	119.0045	0.039	2	119.3687	1.022	30	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Cu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Cu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	119.5891	0.827	20	119.3687	1.022	30	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Cu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Cu)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO){1|N<2>,2|H<1>}	O(CC[6]N)	117.1310	0.724	2	119.3687	1.022	30	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Fe)(O)	C[6](N[6]C[6,6a]Fe)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Fe)(O)	C[6](N[6]C[6,6a]Fe)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	121.3530	1.117	2	121.3530	1.248	2	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Fe)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Fe)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]N)	121.3525	0.272	2	120.9627	1.586	48	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Fe)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Fe)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	120.8730	1.198	45	120.9627	1.586	48	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Fe)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Fe)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6]N)	124.2200	0.000	1	120.9627	1.586	48	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Fe)(O)	C[6](N[6]C[6]Fe)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Fe)(O)	C[6](N[6]C[6]Fe)(C[6]N[6]H)(CNO){1|C<3>,1|H<1>}	O(CC[6]N)	120.3890	1.328	5	120.3890	1.764	5	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Ir)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Ir)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	119.3420	2.393	6	119.3420	5.727	6	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Mn)(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Mn)(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	119.5273	2.172	7	119.5273	4.719	7	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Ni)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Ni)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	118.2207	1.224	12	120.1351	2.793	47	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Ni)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Ni)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO){1|Cl<1>,2|C<3>}	O(CC[6]N)	118.2215	0.558	2	120.1351	2.793	47	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Ni)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Ni)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	120.9423	1.134	31	120.1351	2.793	47	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Ni)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Ni)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO){1|O<2>,2|C<3>}	O(CC[6]N)	121.0230	0.034	2	120.1351	2.793	47	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Ni)(O)	C[6](N[6]C[6]Ni)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Ni)(O)	C[6](N[6]C[6]Ni)(C[6]N[6]H)(CNO){1|C<3>,1|H<1>}	O(CC[6]N)	118.1020	0.331	2	118.1020	0.110	2	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Pd)(O)	C[6](N[6]C[6,6a]Pd)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Pd)(O)	C[6](N[6]C[6,6a]Pd)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	122.1670	0.000	1	122.1670	0.000	1	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Pd)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Pd)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	120.5893	1.007	3	119.9566	0.563	19	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Pd)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Pd)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	119.8380	0.667	16	119.9566	0.563	19	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Pd)(O)	C[6](N[6]C[6]Pd)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Pd)(O)	C[6](N[6]C[6]Pd)(C[6]N[6]H)(CNO){1|C<3>,1|H<1>}	O(CC[6]N)	121.6500	0.256	2	121.6500	0.066	2	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Pt)(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Pt)(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	114.1060	0.000	1	114.1060	0.000	1	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Rh)(O)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Rh)(O)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	117.1040	0.000	1	117.1040	0.000	1	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Ru)(O)	C[6](N[6]C[6,6a]Ru)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Ru)(O)	C[6](N[6]C[6,6a]Ru)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	120.2994	1.699	8	120.2994	2.885	8	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Ru)(O)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Ru)(O)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	119.9273	0.780	12	119.7248	0.867	14	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Ru)(O)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Ru)(O)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	118.5095	1.060	2	119.7248	0.867	14	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Zn)(O)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Zn)(O)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	117.9515	0.176	2	118.2246	0.227	14	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Zn)(O)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Zn)(O)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	117.7950	0.411	4	118.2246	0.227	14	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Zn)(O)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Zn)(O)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CNO){1|S<2>,2|C<3>}	O(CC[6]N)	118.5076	0.355	8	118.2246	0.227	14	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NCoC)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCoC)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	121.3496	1.065	9	120.8033	1.244	15	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NCoC)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCoC)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	119.9838	0.569	6	120.8033	1.244	15	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NCoC)(O)	C[6](N[6]C[6]Co)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCoC)(O)	C[6](N[6]C[6]Co)(C[6]N[6]H)(CNO){1|C<3>,1|H<1>}	O(CC[6]N)	120.1138	2.015	6	120.3365	1.868	19	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NCoC)(O)	C[6](N[6]C[6]Co)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCoC)(O)	C[6](N[6]C[6]Co)(C[6]N[6]H)(CNO){1|Co<6>,1|C<3>,1|H<1>}	O(CC[6]N)	120.3828	1.322	8	120.3365	1.868	19	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NCoC)(O)	C[6](N[6]C[6]Co)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCoC)(O)	C[6](N[6]C[6]Co)(C[6]N[6]H)(CNO){2|C<3>}	O(CC[6]N)	120.5296	0.390	5	120.3365	1.868	19	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NCuC)(O)	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCuC)(O)	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	120.0083	0.843	3	120.0083	0.710	3	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NCuC)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCuC)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]N)	119.8990	0.000	1	120.1325	0.405	18	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NCuC)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCuC)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	120.3590	0.565	13	120.1325	0.405	18	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NCuC)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCuC)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	119.4548	0.410	4	120.1325	0.405	18	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NCuC)(O)	C[6](N[6]C[6]Cu)(C[6]N[6]C)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCuC)(O)	C[6](N[6]C[6]Cu)(C[6]N[6]C)(CNO){1|C<3>,1|H<1>}	O(CC[6]N)	121.0410	0.000	2	121.0410	0.000	2	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NCuN)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCuN)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	119.6737	1.740	3	119.6737	3.027	3	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NCuN)(O)	C[6](N[6]N[6]Cu)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCuN)(O)	C[6](N[6]N[6]Cu)(C[6]C[6]H)(CNO){1|Cu<5>,1|C<3>,1|H<1>}	O(CC[6]N)	118.8595	2.023	2	118.8595	4.093	2	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NFeC)(O)	C[6](N[6]C[6,6a]Fe)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NFeC)(O)	C[6](N[6]C[6,6a]Fe)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	122.2860	0.000	1	122.2860	0.000	1	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NFeC)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NFeC)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	121.7155	1.309	30	121.4429	2.465	33	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NFeC)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NFeC)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	118.7177	1.528	3	121.4429	2.465	33	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NFeN)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NFeN)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	121.8710	0.774	2	121.8710	0.598	2	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NIrC)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NIrC)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	119.8940	0.000	1	119.8940	0.000	1	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NIrH)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NIrH)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	119.7905	0.129	2	119.7905	0.017	2	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NMnC)(O)	C[6](N[6]C[6,6a]Mn)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NMnC)(O)	C[6](N[6]C[6,6a]Mn)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	121.2760	0.000	1	121.2760	0.000	1	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NMnC)(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NMnC)(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	121.0518	0.364	6	121.0518	0.132	6	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NMnN)(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NMnN)(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	120.7500	0.317	2	120.7500	0.100	2	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NNiC)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NNiC)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	120.2990	1.080	8	120.6012	1.604	10	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NNiC)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NNiC)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	121.8100	1.618	2	120.6012	1.604	10	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NNiO)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NNiO)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	121.9042	0.933	4	121.9042	0.871	4	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NPdC)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NPdC)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	120.3522	1.181	5	119.8799	0.821	28	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NPdC)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NPdC)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	119.9036	0.724	21	119.8799	0.821	28	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NPdC)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NPdC)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CNO){1|O<2>,2|C<3>}	O(CC[6]N)	118.4505	0.940	2	119.8799	0.821	28	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NPdN)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NPdN)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	121.7320	0.592	4	121.7320	0.350	4	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NPtC)(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NPtC)(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	121.1748	1.091	5	121.1159	0.898	7	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NPtC)(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NPtC)(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CNO){1|O<2>,2|C<3>}	O(CC[6]N)	120.9685	0.752	2	121.1159	0.898	7	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NRhC)(O)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NRhC)(O)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)	119.7847	1.203	6	119.7847	1.448	6	120.2709	2.065	541	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N[5]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(N[5]C[5]2)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN[5]O)	O(CC[6]N[5])	C(C[6]C[6]2)(N[5]C[5]2)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN[5]O){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]N[5])	121.4735	0.743	2	121.4735	0.552	2	120.6730	2.199	3	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N[5]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(N[5]C[5]2)(O)	C[6](C[6]C[6]N[5])(C[6]N[6]H)(CN[5]O)	O(CC[6]N[5])	C(C[6]C[6]2)(N[5]C[5]2)(O)	C[6](C[6]C[6]N[5])(C[6]N[6]H)(CN[5]O){1|C<3>,1|H<1>,3|C<4>}	O(CC[6]N[5])	119.0720	0.000	1	119.0720	0.000	1	120.6730	2.199	3	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N[5]-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(N[5]C[5]2)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(CN[5]O)	O(CC[6]N[5])	C(C[6]C[6]N[6])(N[5]C[5]2)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(CN[5]O){1|C<3>,2|H<1>}	O(CC[6]N[5])	117.3835	0.144	2	117.3835	0.021	2	117.3835	0.021	2	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(N[6]C[6]2)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN[6]O)	O(CC[6]N[6])	C(C[6]C[6]2)(N[6]C[6]2)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN[6]O){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]N[6])	116.7800	0.000	1	116.7800	0.000	1	116.8275	1.012	4	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(N[6]C[6]2)(O)	C[6](C[6]C[6]H)2(CN[6]O)	O(CC[6]N[6])	C(C[6]C[6]2)(N[6]C[6]2)(O)	C[6](C[6]C[6]H)2(CN[6]O){1|N<3>,2|H<1>}	O(CC[6]N[6])	116.8433	1.232	3	116.8433	1.517	3	116.8275	1.012	4	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:O-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCa2)(O)	C[6](N[6]N[6]Ca)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCa2)(O)	C[6](N[6]N[6]Ca)(C[6]C[6]H)(COO){1|C<3>,1|H<1>}	O(CC[6]O)	114.8680	0.000	1	114.8680	0.000	1	118.8053	4.555	9	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:O-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OCo2)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OCo2)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	118.4430	0.000	1	118.4430	0.000	1	118.8053	4.555	9	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:O-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OFe2)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OFe2)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	120.7600	0.000	1	120.7600	0.000	1	118.8053	4.555	9	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:O-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OLi2)(O)	C[6](N[6]C[6]Li)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OLi2)(O)	C[6](N[6]C[6]Li)(C[6]C[6]H)(COO){1|N<2>,2|H<1>}	O(CC[6]O)	117.4950	0.000	1	117.4950	0.000	1	118.8053	4.555	9	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:O-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OLi2)(O)	C[6](N[6]N[6]Li)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OLi2)(O)	C[6](N[6]N[6]Li)(C[6]C[6]H)(COO){1|Li<5>,1|C<3>,1|H<1>}	O(CC[6]O)	116.7280	0.000	1	116.7280	0.000	1	118.8053	4.555	9	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:O-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(OMg2)(O)	C[6](N[6]C[6]Mg)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(OMg2)(O)	C[6](N[6]C[6]Mg)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	119.4220	0.178	2	119.4220	0.032	2	118.8053	4.555	9	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:O-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(ORu2)(O)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6]N[6])(ORu2)(O)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)	121.0550	0.199	2	121.0550	0.040	2	118.8053	4.555	9	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a,6a]C[6a])(C[6]C[6]2)(O)	C[6](C[6]C[6]N)(C[6]C[6]O)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a,6a]C[6a])(C[6]C[6]2)(O)	C[6](C[6]C[6]N)(C[6]C[6]O)(CC[6a]O){1|C<4>,4|H<1>}	O(CC[6a]C[6])	121.1600	0.000	1	121.1600	0.000	1	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[5,6]O)(C[6]C[5,6]S)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[5,6]O)(C[6]C[5,6]S)(CC[6a]O){2|H<1>,3|C<4>}	O(CC[6a]C[6])	120.8560	0.000	1	120.8560	0.000	1	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6]O)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6]O)(C[6]C[6]H)(CC[6a]O){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]C[6])	120.8450	0.000	1	120.8450	0.000	1	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6]O)2(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6]O)2(CC[6a]O){1|C<3>,4|C<4>}	O(CC[6a]C[6])	118.9736	0.755	5	118.9736	0.570	5	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]N)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]N)(CC[6a]O){2|C<3>}	O(CC[6a]C[6])	118.5165	0.334	2	118.5165	0.112	2	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]C)(C[6]C[6]O)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]C)(C[6]C[6]O)(CC[6a]O){1|C<3>,2|N<3>}	O(CC[6a]C[6])	122.1380	0.000	1	122.1380	0.000	1	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]C)(C[6]N[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]C)(C[6]N[6]H)(CC[6a]O){1|C<3>,1|C<4>,2|H<1>}	O(CC[6a]C[6])	121.8860	0.000	1	121.8860	0.000	1	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC[6a]O){1|Cu<4>,1|C<3>,1|H<1>}	O(CC[6a]C[6])	118.9290	0.000	1	118.7855	1.064	4	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC[6a]O){1|H<1>,2|C<3>}	O(CC[6a]C[6])	118.0060	0.000	1	118.7855	1.064	4	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC[6a]O){1|Mn<6>,1|C<3>,1|H<1>}	O(CC[6a]C[6])	120.1900	0.000	1	118.7855	1.064	4	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC[6a]O){1|Re<6>,1|C<3>,1|H<1>}	O(CC[6a]C[6])	118.0170	0.000	1	118.7855	1.064	4	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]H)(C[6]N[6]N)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]H)(C[6]N[6]N)(CC[6a]O){1|C<3>,2|C<4>}	O(CC[6a]C[6])	124.0600	0.000	1	124.0600	0.000	1	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]H)2(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]H)2(CC[6a]O){1|C<3>,2|H<1>}	O(CC[6a]C[6])	119.6780	0.000	1	118.3938	0.885	17	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]H)2(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]H)2(CC[6a]O){1|N<3>,2|H<1>}	O(CC[6a]C[6])	118.3136	0.910	16	118.3938	0.885	17	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]N)(C[6]C[6]O)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]N)(C[6]C[6]O)(CC[6a]O){1|C<4>,4|H<1>}	O(CC[6a]C[6])	121.0440	0.000	1	121.0440	0.000	1	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]N)2(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]N)2(CC[6a]O){1|C<3>,1|H<1>,1|O<1>}	O(CC[6a]C[6])	120.1320	0.000	1	120.1320	0.000	1	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]O)(C[6]C[6]S)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]O)(C[6]C[6]S)(CC[6a]O){1|C<3>,1|C<4>,3|H<1>}	O(CC[6a]C[6])	119.3920	0.000	1	119.3920	0.000	1	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]O)2(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]O)2(CC[6a]O){1|C<4>,4|H<1>}	O(CC[6a]C[6])	122.3130	0.045	2	122.3130	0.002	2	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6,6a]O)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6,6a]O)(CC[6a]O){1|O<1>,4|C<3>}	O(CC[6a]C[6])	117.6780	0.000	1	117.6780	0.000	1	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]H)(CC[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(CC[6a]C[6])	121.1825	0.045	2	121.1825	0.002	2	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]N[6])(C[6]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]N[6])(C[6]C[6]H)(CC[6a]O){1|C<4>,1|S<4>,3|C<3>}	O(CC[6a]C[6])	119.2480	0.000	1	119.2480	0.000	1	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]N[6])(C[6]N[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]N[6])(C[6]N[6]H)(CC[6a]O){1|C<4>,3|C<3>}	O(CC[6a]C[6])	118.7925	1.348	2	118.7925	1.818	2	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]N[5,6]H)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]N[5,6]H)(C[6]C[6]H)(CC[6a]O){1|C<3>,1|C<4>,1|N<3>}	O(CC[6a]C[6])	117.6820	0.000	1	117.6820	0.000	1	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]N[6,6a]H)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]N[6,6a]H)(C[6]C[6]H)(CC[6a]O){3|C<3>}	O(CC[6a]C[6])	117.9830	0.000	1	117.9830	0.000	1	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]N[6a])(C[6]C[6]2)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]N[6a])(C[6]C[6]2)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC[6a]O){1|Cd<6>,1|C<3>,1|H<1>}	O(CC[6a]C[6])	120.6098	0.458	4	120.6098	0.210	4	119.4286	2.543	51	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	N[6]-3:N[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]N[6]2)(O)	C[6](N[6]C[6a]C[6])2(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]N[6]2)(O)	C[6](N[6]C[6a]C[6])2(CC[6a]O){1|C<4>,2|O<1>,4|C<3>}	O(CC[6a]C[6])	117.7655	2.541	2	117.7655	6.455	2	117.7655	6.455	2	120.0415	2.781	1136	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6]-3:C[5a]-3:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6])(C[5a]C[5a]2)(O)	C[6](C[5,6]N[5,6]O[5])(C[6]C[6]CH)(CC[5a]O)	O(CC[5a]C[6])	C(C[6]C[5,6]C[6])(C[5a]C[5a]2)(O)	C[6](C[5,6]N[5,6]O[5])(C[6]C[6]CH)(CC[5a]O){2|H<1>,3|C<3>}	O(CC[5a]C[6])	119.7240	0.000	1	119.7240	0.000	1	119.7240	0.000	1	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6]-3:C[6a]-3:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5,6])(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5,6])(C[6]C[6]HH)(CC[6a]O){1|H<1>,2|C<4>,4|C<3>}	O(CC[6a]C[6])	121.0940	0.000	1	121.0940	0.000	1	122.6931	3.776	10	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6]-3:C[6a]-3:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]N[5,6]N[5])(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]N[5,6]N[5])(C[6]C[6]HH)(CC[6a]O){1|C<3>,2|C<4>,3|H<1>}	O(CC[6a]C[6])	122.6860	0.000	1	123.4970	1.171	3	122.6931	3.776	10	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6]-3:C[6a]-3:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]N[5,6]N[5])(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]N[5,6]N[5])(C[6]C[6]HH)(CC[6a]O){1|C<3>,2|H<1>,3|C<4>}	O(CC[6a]C[6])	123.0790	0.000	1	123.4970	1.171	3	122.6931	3.776	10	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6]-3:C[6a]-3:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]N[5,6]N[5])(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]N[5,6]N[5])(C[6]C[6]HH)(CC[6a]O){1|N<3>,2|H<1>,3|C<4>}	O(CC[6a]C[6])	124.7260	0.000	1	123.4970	1.171	3	122.6931	3.776	10	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6]-3:C[6a]-3:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]N[5,6]N[5])(C[6]C[6a]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]N[5,6]N[5])(C[6]C[6a]C[6]H)(CC[6a]O){1|H<1>,2|C<4>,4|C<3>}	O(CC[6a]C[6])	124.3780	0.000	1	123.9680	0.359	4	122.6931	3.776	10	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6]-3:C[6a]-3:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]N[5,6]N[5])(C[6]C[6a]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]N[5,6]N[5])(C[6]C[6a]C[6]H)(CC[6a]O){2|C<4>,2|H<1>,4|C<3>}	O(CC[6a]C[6])	123.0990	0.000	1	123.9680	0.359	4	122.6931	3.776	10	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6]-3:C[6a]-3:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]N[5,6]N[5])(C[6]C[6a]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]N[5,6]N[5])(C[6]C[6a]C[6]H)(CC[6a]O){2|H<1>,3|C<3>,3|C<4>}	O(CC[6a]C[6])	124.1975	0.221	2	123.9680	0.359	4	122.6931	3.776	10	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6]-3:C[6a]-3:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]N[5,6]S[5])(C[6]C[6]CH)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]N[5,6]S[5])(C[6]C[6]CH)(CC[6a]O){2|H<1>,3|C<3>}	O(CC[6a]C[6])	120.7590	0.000	1	120.7590	0.000	1	122.6931	3.776	10	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6]-3:C[6a]-3:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]N[5,6]S[5])(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]N[5,6]S[5])(C[6]C[6]HH)(CC[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(CC[6a]C[6])	118.7150	0.000	1	118.7150	0.000	1	122.6931	3.776	10	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CC[6a]O){1|C<3>,2|C<4>,3|H<1>}	O(CC[6a]C[6])	123.4400	0.000	1	123.9273	1.202	4	123.9273	1.202	4	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CC[6a]O){1|C<4>,2|C<3>,3|H<1>}	O(CC[6a]C[6])	123.3495	0.057	2	123.9273	1.202	4	123.9273	1.202	4	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CC[6a]O){1|N<3>,2|H<1>,3|C<4>}	O(CC[6a]C[6])	125.5700	0.000	1	123.9273	1.202	4	123.9273	1.202	4	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6,6a]C)(C[6]N[6]CH)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6,6a]C)(C[6]N[6]CH)(CNO){1|C<4>,2|C<3>}	O(CC[6]N)	120.4705	0.544	2	120.4705	0.296	2	122.3938	10.106	5	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(CNO){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]N)	121.5250	0.191	2	121.5250	0.036	2	122.3938	10.106	5	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(NIr2)(O)	C[6](C[6]B[5x3,5x5,20x6]C[6])(C[6]C[6]IrH)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NIr2)(O)	C[6](C[6]B[5x3,5x5,20x6]C[6])(C[6]C[6]IrH)(CNO){1|C<3>,1|C<6>,2|H<1>,4|B<6>}	O(CC[6]N)	127.9780	0.000	1	127.9780	0.000	1	122.3938	10.106	5	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:S[6]-4:C-3:	C-3:	C(C[6]C[6]S[6])(NCH)(O)	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(CNO)	O(CC[6]N)	C(C[6]C[6]S[6])(NCH)(O)	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(CNO){1|C<4>,2|C<3>}	O(CC[6]N)	118.2715	0.527	2	118.2715	0.278	2	118.9383	0.686	4	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:S[6]-4:C-3:	C-3:	C(C[6]C[6]S[6])(NC[6a]H)(O)	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(CNO)	O(CC[6]N)	C(C[6]C[6]S[6])(NC[6a]H)(O)	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	119.6050	0.038	2	119.6050	0.001	2	118.9383	0.686	4	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6]-3:N[5]-3:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(N[5]C[5]2)(O)	C[6](C[6]C[6,6a]H)(C[6]C[6]CH)(CN[5]O)	O(CC[6]N[5])	C(C[6]C[6]2)(N[5]C[5]2)(O)	C[6](C[6]C[6,6a]H)(C[6]C[6]CH)(CN[5]O){1|H<1>,3|C<3>}	O(CC[6]N[5])	120.6400	0.000	1	120.6400	0.000	1	120.6400	0.000	1	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6a]H)(C[6]C[6]CH)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6a]H)(C[6]C[6]CH)(CC[6a]O){1|H<1>,3|C<3>}	O(CC[6a]C[6])	120.1090	0.134	2	120.1090	0.018	2	120.2386	1.735	14	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]HH)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]HH)(CC[6a]O){1|S<4>,2|C<3>}	O(CC[6a]C[6])	119.8360	0.000	1	119.8360	0.000	1	120.2386	1.735	14	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]CO)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]CO)(CC[6a]O){2|C<3>}	O(CC[6a]C[6])	123.5330	0.000	1	123.5330	0.000	1	120.2386	1.735	14	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CC[6a]O){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	O(CC[6a]C[6])	120.8084	0.893	5	120.8084	0.797	5	120.2386	1.735	14	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(CC[6a]O){1|C<4>,1|H<1>,1|S<4>,2|C<3>,2|N<3>}	O(CC[6a]C[6])	119.2340	0.000	1	119.2340	0.000	1	120.2386	1.735	14	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]N[6])(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]N[6])(C[6]C[6]HH)(CC[6a]O){1|C<4>,4|C<3>}	O(CC[6a]C[6])	119.8140	0.000	1	119.8140	0.000	1	120.2386	1.735	14	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]O[6])(C[6]C[6]CH)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]O[6])(C[6]C[6]CH)(CC[6a]O){4|C<3>}	O(CC[6a]C[6])	118.8980	0.092	2	118.8980	0.008	2	120.2386	1.735	14	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	3:4:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]N[5,6]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]N[5,6]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O){2|C<4>,2|H<1>,4|C<3>}	O(CC[6a]C[6])	118.8680	0.000	1	118.8680	0.000	1	120.2386	1.735	14	121.3863	5.167	39	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:2:3:	3:	C[5a]-3:C[6]-3:O-1:	C[6,6]-4:N[6]-2:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6,6]N[6])(O)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6])(CC[5a]O)	O(CC[5a]C[6])	C(C[5a]C[5a,6a]C[5a])(C[6]C[6,6]N[6])(O)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6])(CC[5a]O){1|C<3>,2|H<1>,4|C<4>}	O(CC[5a]C[6])	117.5760	0.000	1	117.5760	0.000	1	117.5760	0.000	1	119.2566	1.399	9	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:2:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6,6]-4:N[6]-2:C-3:	C-3:	C(C[6]C[6,6]N[6])(C[6a]C[6a]2)(O)	C[6](C[6,6]N[6,6]N[6]H)(N[6]N[6])(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6,6]N[6])(C[6a]C[6a]2)(O)	C[6](C[6,6]N[6,6]N[6]H)(N[6]N[6])(CC[6a]O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(CC[6a]C[6])	119.0892	0.886	6	119.0892	0.786	6	119.0892	0.786	6	119.2566	1.399	9	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:2:3:	3:	C[6]-3:N-3:O-1:	C[5,6]-4:N[6]-2:C-3:	C-3:	C(C[6]C[5,6]N[6])(NCH)(O)	C[6](C[5,6]C[5,6]O[5]O)(N[6]C[6,6a])(CNO)	O(CC[6]N)	C(C[6]C[5,6]N[6])(NCH)(O)	C[6](C[5,6]C[5,6]O[5]O)(N[6]C[6,6a])(CNO){1|C<4>,4|C<3>}	O(CC[6]N)	121.1780	0.000	1	121.1780	0.000	1	121.1780	0.000	1	119.2566	1.399	9	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:2:3:	3:	C[6]-3:N-3:O-1:	C[6]-4:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]H)(O)	C[6](C[6]C[6,6]HH)(N[6]O[6])(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]H)(O)	C[6](C[6]C[6,6]HH)(N[6]O[6])(CNO){1|O<2>,2|C<4>}	O(CC[6]N)	120.0200	0.000	1	120.0200	0.000	1	120.0200	0.000	1	119.2566	1.399	9	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[5a]-3:C[6]-3:O-1:	C[6]-4:C[5,6]-3:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[6]C[5,6]C[6])(O)	C[6](C[6]C[6,6]C[6a]H)(C[5,6]N[5,6]S[5])(CC[5a]O)	O(CC[5a]C[6])	C(C[5a]C[5a]O[5a])(C[6]C[5,6]C[6])(O)	C[6](C[6]C[6,6]C[6a]H)(C[5,6]N[5,6]S[5])(CC[5a]O){2|C<4>,4|C<3>}	O(CC[5a]C[6])	121.0130	0.000	1	121.0130	0.000	1	121.0130	0.000	1	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[5a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(O)	C[6](C[6]C[5a]C[6]H)(C[6]S[6]S)(CC[5a]O)	O(CC[5a]C[6])	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(O)	C[6](C[6]C[5a]C[6]H)(C[6]S[6]S)(CC[5a]O){1|C<2>,1|S<2>,2|C<3>}	O(CC[5a]C[6])	118.9250	0.000	1	118.9250	0.000	1	118.9250	0.000	1	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:C-3:O-1:	C[5,6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6,6]C[6])(CCC)(O)	C[6](C[5,6,6]C[5,6,6]C[5]C[6])(C[6]C[6]C)(CCO)	O(CC[6]C)	C(C[6]C[5,6,6]C[6])(CCC)(O)	C[6](C[5,6,6]C[5,6,6]C[5]C[6])(C[6]C[6]C)(CCO){1|O<1>,2|O<2>,3|C<4>,4|H<1>}	O(CC[6]C)	118.1720	0.000	1	118.1720	0.000	1	118.1720	0.000	1	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:C-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CCH)(O)	C[6](C[6]C[6]HO)(C[6]C[6]I)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CCH)(O)	C[6](C[6]C[6]HO)(C[6]C[6]I)(CCO){2|H<1>,3|C<4>}	O(CC[6]C)	118.9680	0.000	1	118.9680	0.000	1	118.9680	0.000	1	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:C[6]-3:O-1:	C[6]-4:C[6,6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(C[6]C[6]2)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6,6]N[6,6]N[6])(CC[6]O)	O(CC[6]2)	C(C[6]C[6,6]C[6])(C[6]C[6]2)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6,6]N[6,6]N[6])(CC[6]O){2|C<3>,2|H<1>,4|C<4>}	O(CC[6]2)	124.7000	0.000	1	124.7000	0.000	1	124.7000	0.000	1	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[5,6]N)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[5,6]N)(CC[6a]O){1|C<4>,1|O<1>,2|N<3>,3|C<3>}	O(CC[6a]C[6])	122.4875	0.638	4	122.4875	0.407	4	121.1270	4.575	8	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]H)(CC[6a]O){1|N<3>,1|O<1>,5|C<3>}	O(CC[6a]C[6])	121.7550	0.337	2	121.7550	0.113	2	121.1270	4.575	8	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]C)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]C)(CC[6a]O){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(CC[6a]C[6])	117.9630	0.000	1	117.9630	0.000	1	121.1270	4.575	8	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6a]N[6])(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6a]N[6])(CC[6a]O){1|N<2>,2|H<1>,5|C<3>}	O(CC[6a]C[6])	117.5930	0.000	1	117.5930	0.000	1	121.1270	4.575	8	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6,6]-4:C[6,6]-3:C-3:	C-3:	C(C[6]C[6,6]2)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6,6]N[6,6]N[6])(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6,6]2)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6,6]N[6,6]N[6])(CC[6a]O){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	O(CC[6a]C[6])	125.4660	0.286	4	125.4660	0.082	4	125.4660	0.082	4	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(CC[6a]O){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	O(CC[6a]C[6])	121.6650	0.000	1	121.6650	0.000	1	120.7747	0.626	3	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]H)(CC[6a]O){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	O(CC[6a]C[6])	120.5080	0.000	1	120.3295	0.064	2	120.7747	0.626	3	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]H)(CC[6a]O){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	O(CC[6a]C[6])	120.1510	0.000	1	120.3295	0.064	2	120.7747	0.626	3	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6]-4:C[5,6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[6]C[6,6]C[6a]H)(C[5,6]N[5,6]N[5])(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	C[6](C[6]C[6,6]C[6a]H)(C[5,6]N[5,6]N[5])(CC[6a]O){1|H<1>,2|C<4>,4|C<3>}	O(CC[6a]C[6])	123.0150	0.000	2	123.0150	0.000	2	123.0150	0.000	2	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:C[6a]-3:O-1:	P[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]P[6])(C[6a]C[6a]2)(O)	C[6](P[6]C[6,6a]C[6a]2)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6]P[6])(C[6a]C[6a]2)(O)	C[6](P[6]C[6,6a]C[6a]2)(C[6]C[6]H)(CC[6a]O){7|C<3>}	O(CC[6a]C[6])	118.7390	0.000	1	118.7390	0.000	1	118.7390	0.000	1	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	C[3,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[3,6]C[6])(NCH)(O)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[3,6]C[6])(NCH)(O)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(CNO){2|C<3>,3|H<1>}	O(CC[6]N)	120.8560	0.000	1	120.8560	0.000	1	120.8560	0.000	1	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(NCO)(O)	C[6](C[5,6]C[5,5,6]C[5]H)(C[6]O[6]H)(CNO)	O(CC[6]N)	C(C[6]C[5,6]C[6])(NCO)(O)	C[6](C[5,6]C[5,5,6]C[5]H)(C[6]O[6]H)(CNO){3|C<4>,3|H<1>}	O(CC[6]N)	123.7210	0.000	1	123.7210	0.000	1	121.8455	7.035	2	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(NC[6a]H)(O)	C[6](C[5,6]C[6]S[5]2)(C[6]C[6]O)(CNO)	O(CC[6]N)	C(C[6]C[5,6]C[6])(NC[6a]H)(O)	C[6](C[5,6]C[6]S[5]2)(C[6]C[6]O)(CNO){1|C<3>,1|N<2>,2|H<1>,3|C<4>}	O(CC[6]N)	119.9700	0.000	1	119.9700	0.000	1	121.8455	7.035	2	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(NC[6a]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CNO)	O(CC[6]N)	C(C[6]C[6,6]C[6])(NC[6a]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CNO){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	O(CC[6]N)	121.1660	0.000	1	121.1660	0.000	1	121.1660	0.000	1	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CNO){1|C<4>,1|O<1>,2|H<1>}	O(CC[6]N)	119.9260	0.214	2	119.9260	0.046	2	120.7936	1.799	29	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CNO){1|H<1>,3|C<3>}	O(CC[6]N)	118.4860	0.000	1	118.6400	0.047	2	120.7936	1.799	29	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CNO){2|H<1>,3|C<3>}	O(CC[6]N)	118.7940	0.000	1	118.6400	0.047	2	120.7936	1.799	29	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]OU)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]OU)(C[6]C[6]H)(CNO){1|H<1>,1|N<3>,1|O<2>}	O(CC[6]N)	120.6895	0.342	2	120.6895	0.117	2	120.7936	1.799	29	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]YbO)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]YbO)(C[6]C[6]H)(CNO){1|H<1>,1|N<3>,1|O<2>}	O(CC[6]N)	120.9710	0.000	1	120.9710	0.000	1	120.7936	1.799	29	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CNO){2|H<1>,3|C<3>}	O(CC[6]N)	120.6527	0.556	4	120.6527	0.310	4	120.7936	1.799	29	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(CNO){4|C<3>}	O(CC[6]N)	120.2140	0.201	2	120.2140	0.040	2	120.7936	1.799	29	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[6a]C)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC[6a]C)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(CNO){1|C<4>,1|O<2>,3|H<1>}	O(CC[6]N)	119.8735	0.090	2	119.8735	0.008	2	120.7936	1.799	29	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[6a]C)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC[6a]C)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CNO){1|C<4>,4|H<1>}	O(CC[6]N)	121.1045	0.424	2	121.1045	0.179	2	120.7936	1.799	29	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]C)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]C)(CNO){4|C<3>}	O(CC[6]N)	119.4030	0.000	1	119.4030	0.000	1	120.7936	1.799	29	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CNO){1|C<3>,3|H<1>}	O(CC[6]N)	121.1060	0.000	1	121.1060	0.000	1	120.7936	1.799	29	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]OU)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]OU)(C[6]C[6]H)(CNO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6]N)	120.0700	0.000	1	120.5678	0.267	4	120.7936	1.799	29	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]OU)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]OU)(C[6]C[6]H)(CNO){1|H<1>,1|N<3>,1|O<2>}	O(CC[6]N)	120.7337	0.485	3	120.5678	0.267	4	120.7936	1.799	29	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]C)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]C)(CNO){1|C<4>,4|C<3>}	O(CC[6]N)	121.4940	0.000	1	121.4940	0.000	1	120.7936	1.799	29	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(CNO){1|H<1>,4|C<3>}	O(CC[6]N)	121.8135	2.326	2	121.8135	5.409	2	120.7936	1.799	29	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]N)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]N)(CNO){5|C<3>}	O(CC[6]N)	123.9050	0.000	1	123.9050	0.000	1	120.7936	1.799	29	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]H)(CNO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]N)	122.4680	0.000	1	122.4680	0.000	1	120.7936	1.799	29	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CNO)	O(CC[6]N)	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CNO){5|C<3>}	O(CC[6]N)	124.2620	0.000	1	124.2620	0.000	1	120.7936	1.799	29	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NCH)(O)	C[6](N[6]C[6]ZrO)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NCH)(O)	C[6](N[6]C[6]ZrO)(C[6]C[6]H)(CNO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6]N)	117.7705	0.111	2	117.7705	0.012	2	118.2130	0.265	4	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	N[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6a]Co)(O)	C[6](N[6]C[6]Co2)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NC[6a]Co)(O)	C[6](N[6]C[6]Co2)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	118.6555	0.016	2	118.6555	0.000	2	118.2130	0.265	4	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N-3:O-1:	S[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]S[6])(NC[6a]H)(O)	C[6](S[6]C[6]OO)(C[6]O[6]C)(CNO)	O(CC[6]N)	C(C[6]C[6]S[6])(NC[6a]H)(O)	C[6](S[6]C[6]OO)(C[6]O[6]C)(CNO){1|C<4>,2|H<1>}	O(CC[6]N)	120.6320	0.000	1	120.6320	0.000	1	120.6320	0.000	1	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N[5]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(N[5]C[5]2)(O)	C[6](C[6]C[6]CH)(C[6]N[6]H)(CN[5]O)	O(CC[6]N[5])	C(C[6]C[6]2)(N[5]C[5]2)(O)	C[6](C[6]C[6]CH)(C[6]N[6]H)(CN[5]O){1|C<3>,2|C<4>}	O(CC[6]N[5])	119.7110	0.000	1	119.7110	0.000	1	119.7110	0.000	1	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6]-3:N[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(N[6]C[6]2)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CN[6]O)	O(CC[6]N[6])	C(C[6]C[6]2)(N[6]C[6]2)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CN[6]O){1|O<2>,2|H<1>,3|C<3>}	O(CC[6]N[6])	117.4470	0.000	1	117.4470	0.000	1	117.4470	0.000	1	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[5,6]-3:C-3:	C-3:	C(C[6a]C[6a,6a]C[6a])(C[6]C[5,6]C[6])(O)	C[6](C[6]C[6,6]C[6a]H)(C[5,6]N[5,6]S[5])(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a,6a]C[6a])(C[6]C[5,6]C[6])(O)	C[6](C[6]C[6,6]C[6a]H)(C[5,6]N[5,6]S[5])(CC[6a]O){2|C<4>,4|C<3>}	O(CC[6a]C[6])	122.8050	0.000	1	122.8050	0.000	1	122.8050	0.000	1	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CC[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(CC[6a]C[6])	119.7890	0.373	2	119.7890	0.139	2	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]N)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]N)(CC[6a]O){4|C<3>}	O(CC[6a]C[6])	123.4570	0.385	3	123.4570	0.149	3	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6a]CH)(C[6]C[6a]N[6])(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6a]CH)(C[6]C[6a]N[6])(CC[6a]O){1|H<1>,4|C<3>}	O(CC[6a]C[6])	121.2510	0.000	1	121.2510	0.000	1	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]H)(CC[6a]O){2|C<3>}	O(CC[6a]C[6])	119.6990	0.000	1	119.6990	0.000	1	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]N)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]N)(CC[6a]O){5|C<3>}	O(CC[6a]C[6])	123.4520	0.000	1	123.4520	0.000	1	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]C)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]C)(CC[6a]O){4|C<3>}	O(CC[6a]C[6])	118.5460	0.000	1	118.5460	0.000	1	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]H)(CC[6a]O){4|C<3>}	O(CC[6a]C[6])	118.9380	0.000	1	118.9380	0.000	1	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CC[6a]O){1|C<4>,4|H<1>}	O(CC[6a]C[6])	119.9427	0.479	3	119.9427	0.229	3	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]CO)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]CO)(C[6]C[6]H)(CC[6a]O){1|C<4>,4|H<1>}	O(CC[6a]C[6])	120.4980	0.000	1	120.4980	0.000	1	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CC[6a]O){1|C<4>,4|H<1>}	O(CC[6a]C[6])	117.2660	0.000	1	117.2660	0.000	1	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[6a]O){1|C<3>,1|O<2>,2|H<1>}	O(CC[6a]C[6])	120.9160	0.122	2	119.7752	1.906	4	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[6a]O){1|C<3>,1|S<2>,3|H<1>}	O(CC[6a]C[6])	119.1340	0.000	1	119.7752	1.906	4	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[6a]O){1|C<4>,2|H<1>,2|O<2>}	O(CC[6a]C[6])	118.1350	0.000	1	119.7752	1.906	4	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(CC[6a]O){1|C<4>,4|H<1>}	O(CC[6a]C[6])	123.9540	0.134	2	123.9540	0.018	2	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]HH)(C[6]N[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]HH)(C[6]N[6]H)(CC[6a]O){1|C<3>,1|C<4>,2|H<1>}	O(CC[6a]C[6])	120.3110	0.000	1	120.1175	0.075	2	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]HH)(C[6]N[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]HH)(C[6]N[6]H)(CC[6a]O){1|C<3>,1|N<2>,1|S<4>}	O(CC[6a]C[6])	119.9240	0.000	1	120.1175	0.075	2	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]HH)(C[6]S[6]S)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]HH)(C[6]S[6]S)(CC[6a]O){1|C<4>,2|H<1>}	O(CC[6a]C[6])	119.8910	0.000	1	119.8910	0.000	1	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])(CC[6a]O){1|C<4>,1|H<1>,5|C<3>}	O(CC[6a]C[6])	118.3890	0.000	1	118.6747	0.469	3	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])(CC[6a]O){1|H<1>,6|C<3>}	O(CC[6a]C[6])	119.4560	0.000	1	118.6747	0.469	3	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])(CC[6a]O){2|H<1>,5|C<3>}	O(CC[6a]C[6])	118.1790	0.000	1	118.6747	0.469	3	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(CC[6a]O){1|H<1>,4|C<3>}	O(CC[6a]C[6])	120.9300	0.890	2	120.9300	0.791	2	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(CC[6a]C[6])	119.6050	0.000	1	119.6050	0.000	1	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CC[6a]O){1|H<1>,5|C<3>}	O(CC[6a]C[6])	123.6510	0.000	1	123.6510	0.000	1	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(CC[6a]O){1|C<2>,3|C<3>}	O(CC[6a]C[6])	117.9300	0.000	1	117.9300	0.000	1	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(CC[6a]O){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	O(CC[6a]C[6])	118.4450	0.000	1	118.4450	0.000	1	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CC[6a]O){1|C<4>,1|N<2>,2|C<3>}	O(CC[6a]C[6])	117.9700	0.000	1	117.9700	0.000	1	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]H)(CC[6a]O){2|H<1>,3|C<3>}	O(CC[6a]C[6])	119.9340	2.031	2	120.2383	2.340	3	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]H)(CC[6a]O){3|C<3>}	O(CC[6a]C[6])	120.8470	0.000	1	120.2383	2.340	3	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]H)(CC[6a]O){4|C<3>}	O(CC[6a]C[6])	119.6180	0.000	1	119.6180	0.000	1	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]N[6]HH)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]N[6]HH)(C[6]C[6]H)(CC[6a]O){1|S<4>,2|C<3>}	O(CC[6a]C[6])	119.4620	0.000	1	119.4620	0.000	1	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]N[6]HH)(C[6]N[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]N[6]HH)(C[6]N[6]H)(CC[6a]O){1|C<4>,2|C<3>}	O(CC[6a]C[6])	120.1990	0.000	1	120.1990	0.000	1	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]N[6]HH)(C[6]S[6]S)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]N[6]HH)(C[6]S[6]S)(CC[6a]O){1|C<3>,1|C<4>}	O(CC[6a]C[6])	120.0280	0.000	1	120.0280	0.000	1	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]O[6]CO)(C[6]C[6]C)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]O[6]CO)(C[6]C[6]C)(CC[6a]O){1|C<3>,1|H<1>}	O(CC[6a]C[6])	117.6740	0.000	1	117.6740	0.000	1	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]O[6]HH)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]O[6]HH)(C[6]C[6]H)(CC[6a]O){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]C[6])	119.6770	0.000	1	119.6770	0.000	1	120.2191	3.346	43	120.6668	3.976	107	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	2:3:3:	3:	C[6]-3:C-4:O-1:	S[6]-2:C[6]-3:C-3:	C-3:	C(C[6]C[6]S[6])(CH3)(O)	C[6](S[6]C[6,6a])(C[6]N[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6]S[6])(CH3)(O)	C[6](S[6]C[6,6a])(C[6]N[6]C)(CCO){1|H<1>,2|C<3>}	O(CC[6]C)	117.3180	0.000	1	117.3180	0.000	1	117.3180	0.000	1	117.6667	0.091	3	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	2:3:3:	3:	C[6]-3:C[5]-4:O-1:	S[6]-2:C[6]-3:C-3:	C-3:	C(C[6]C[6]S[6])(C[5]C[5]2Fe)(O)	C[6](S[6]C[5x3,5x5,21x6])(C[6]S[6]H)(CC[5]O)	O(CC[5]C[6])	C(C[6]C[6]S[6])(C[5]C[5]2Fe)(O)	C[6](S[6]C[5x3,5x5,21x6])(C[6]S[6]H)(CC[5]O){1|C<6>,4|B<6>}	O(CC[5]C[6])	117.8410	0.000	2	117.8410	0.000	2	117.8410	0.000	2	117.6667	0.091	3	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:2:3:	3:	C[6]-3:C-4:O-1:	C[6,6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6,6]N[6])(CH3)(O)	C[6](C[6,6]N[6,6]C[6])(N[6]N[6])(CCO)	O(CC[6]C)	C(C[6]C[6,6]N[6])(CH3)(O)	C[6](C[6,6]N[6,6]C[6])(N[6]N[6])(CCO){1|B<4>,1|H<1>,3|C<3>}	O(CC[6]C)	122.4240	0.000	1	122.4240	0.000	1	122.4240	0.000	1	120.8776	1.375	5	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:2:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6]N[6])(CH3)(O)	C[6](C[6]N[6]C)(N[6]N[6])(CCO)	O(CC[6]C)	C(C[6]C[6]N[6])(CH3)(O)	C[6](C[6]N[6]C)(N[6]N[6])(CCO){1|B<4>,1|C<3>,1|H<1>}	O(CC[6]C)	121.2805	0.132	2	121.2805	0.017	2	121.2805	0.017	2	120.8776	1.375	5	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:2:3:	3:	C[6]-3:C-4:O-1:	N[6]-3:N[6]-2:C-3:	C-3:	C(C[6]N[6]2)(CH3)(O)	C[6](N[6]C[6a]N[6])(N[6]N[6])(CCO)	O(CC[6]C)	C(C[6]N[6]2)(CH3)(O)	C[6](N[6]C[6a]N[6])(N[6]N[6])(CCO){4|C<3>}	O(CC[6]C)	119.7015	0.030	2	119.7015	0.001	2	119.7015	0.001	2	120.8776	1.375	5	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[5,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(CCHH)(O)	C[6](C[5,6]C[5,6]O[5])(C[6]C[6]O)(CCO)	O(CC[6]C)	C(C[6]C[5,6]C[6])(CCHH)(O)	C[6](C[5,6]C[5,6]O[5])(C[6]C[6]O)(CCO){1|C<3>,1|H<1>,2|C<4>}	O(CC[6]C)	119.8780	0.000	1	119.8780	0.000	1	119.8780	0.000	1	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[5a,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[5a,6]C[6])(CH3)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]O[6]C)(CCO)	O(CC[6]C)	C(C[6]C[5a,6]C[6])(CH3)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]O[6]C)(CCO){1|H<1>,1|N<3>,2|C<3>}	O(CC[6]C)	121.8950	0.000	1	121.8950	0.000	1	121.8950	0.000	1	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(CH3)(O)	C[6](C[6,6]C[5,6,6]C[6])(C[6]C[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6,6]C[6])(CH3)(O)	C[6](C[6,6]C[5,6,6]C[6])(C[6]C[6]H)(CCO){1|C<3>,1|O<1>,1|O<2>,3|C<4>}	O(CC[6]C)	118.0280	0.000	1	118.0280	0.000	1	119.4140	3.842	2	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6,6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(CH3)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]O)(CCO)	O(CC[6]C)	C(C[6]C[6,6]C[6])(CH3)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]O)(CCO){1|H<1>,2|C<4>,3|C<3>}	O(CC[6]C)	120.8000	0.000	1	120.8000	0.000	1	119.4140	3.842	2	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6,6a]-3:C[5,6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[5,6])(CH3)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5])(CCO)	O(CC[6]C)	C(C[6]C[6,6a]C[5,6])(CH3)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5])(CCO){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	O(CC[6]C)	120.8880	0.000	1	120.8880	0.000	1	120.8880	0.000	1	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6])(CCHH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2)(CCO)	O(CC[6]C)	C(C[6]C[6,6a]C[6])(CCHH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2)(CCO){2|C<3>,3|C<4>,4|H<1>}	O(CC[6]C)	121.8670	0.000	1	121.8670	0.000	1	121.8670	0.000	1	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CCCH)(O)	C[6](C[6]C[6,6]O)(C[6]C[6]O)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CCCH)(O)	C[6](C[6]C[6,6]O)(C[6]C[6]O)(CCO){1|C<3>,3|C<4>}	O(CC[6]C)	119.3047	0.270	3	119.3047	0.073	3	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CCCH)(O)	C[6](C[6]C[6]N)(C[6]C[6]O)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CCCH)(O)	C[6](C[6]C[6]N)(C[6]C[6]O)(CCO){1|C<3>,1|O<2>,2|C<4>}	O(CC[6]C)	119.4740	0.467	3	119.4740	0.218	3	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CCCH)(O)	C[6](C[6]C[6]O)2(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CCCH)(O)	C[6](C[6]C[6]O)2(CCO){1|C<3>,3|C<4>}	O(CC[6]C)	119.3768	0.459	4	119.3020	0.164	6	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CCCH)(O)	C[6](C[6]C[6]O)2(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CCCH)(O)	C[6](C[6]C[6]O)2(CCO){1|C<3>,4|C<4>}	O(CC[6]C)	119.1525	0.343	2	119.3020	0.164	6	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CCHH)(O)	C[6](C[6]C[6]N)(C[6]C[6]O)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CCHH)(O)	C[6](C[6]C[6]N)(C[6]C[6]O)(CCO){2|Br<1>,1|C<3>}	O(CC[6]C)	121.3710	0.000	1	121.3710	0.000	1	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CCHH)(O)	C[6](C[6]C[6]O)2(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CCHH)(O)	C[6](C[6]C[6]O)2(CCO){1|C<3>,1|O<2>,2|C<4>}	O(CC[6]C)	119.8930	0.000	1	119.4720	0.354	2	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CCHH)(O)	C[6](C[6]C[6]O)2(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CCHH)(O)	C[6](C[6]C[6]O)2(CCO){1|C<4>,1|O<2>,3|H<1>}	O(CC[6]C)	119.0510	0.000	1	119.4720	0.354	2	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CCHH)(O)	C[6](C[6]C[6a]N[6])(C[6]C[6]N)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CCHH)(O)	C[6](C[6]C[6a]N[6])(C[6]C[6]N)(CCO){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]C)	120.1690	0.000	1	120.1690	0.000	1	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CC[6a]HH)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CC[6a]HH)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(CCO){1|H<1>,2|C<3>}	O(CC[6]C)	121.1680	0.000	1	121.1680	0.000	1	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[5,6]C)(C[6]C[6,6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[5,6]C)(C[6]C[6,6]H)(CCO){1|C<3>,1|H<1>,2|C<4>}	O(CC[6]C)	122.2850	0.000	1	122.2850	0.000	1	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[5,6]O)(C[6]C[6]O)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[5,6]O)(C[6]C[6]O)(CCO){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]C)	119.6035	0.282	2	119.6035	0.080	2	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6,6]H)(C[6]C[6]O)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6,6]H)(C[6]C[6]O)(CCO){1|C<3>,1|H<1>,2|C<4>}	O(CC[6]C)	119.5585	0.479	2	119.5585	0.229	2	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6,6a]C)(C[6]N[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6,6a]C)(C[6]N[6]C)(CCO){1|H<1>,2|C<3>}	O(CC[6]C)	118.6730	0.000	1	118.6730	0.000	1	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]C)(CCO){1|H<1>,4|C<3>}	O(CC[6]C)	120.1180	0.280	2	120.1180	0.078	2	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(CCO){1|O<2>,2|C<3>}	O(CC[6]C)	121.1150	0.000	1	121.1150	0.000	1	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]C)(C[6]C[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]C)(C[6]C[6]H)(CCO){1|H<1>,1|N<3>,2|C<4>}	O(CC[6]C)	119.3060	0.000	1	120.3123	0.840	3	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]C)(C[6]C[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]C)(C[6]C[6]H)(CCO){1|N<3>,2|H<1>}	O(CC[6]C)	120.8155	0.401	2	120.3123	0.840	3	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]C)(C[6]C[6]O)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]C)(C[6]C[6]O)(CCO){1|C<3>,1|H<1>,3|C<4>}	O(CC[6]C)	120.5560	0.000	1	120.5560	0.000	1	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]C)(C[6]O[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]C)(C[6]O[6]C)(CCO){1|C<3>,1|N<3>}	O(CC[6]C)	120.6170	0.000	1	120.6170	0.000	1	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCO){1|Co<6>,1|C<3>,1|H<1>}	O(CC[6]C)	118.8400	0.000	1	119.3282	0.200	5	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCO){1|Cu<4>,1|C<3>,1|H<1>}	O(CC[6]C)	119.5925	0.581	2	119.3282	0.200	5	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCO){1|Ni<6>,1|C<3>,1|H<1>}	O(CC[6]C)	119.1020	0.000	1	119.3282	0.200	5	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCO){1|Pt<4>,1|C<3>,1|H<1>}	O(CC[6]C)	119.5140	0.000	1	119.3282	0.200	5	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]H)2(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]H)2(CCO){1|N<3>,2|H<1>}	O(CC[6]C)	118.8697	0.743	15	118.8697	0.552	15	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]N)2(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]N)2(CCO){1|C<3>,1|H<1>,1|O<1>}	O(CC[6]C)	120.4240	0.000	1	120.4240	0.000	1	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]O)2(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]O)2(CCO){3|C<3>}	O(CC[6]C)	119.8740	0.185	2	119.8740	0.034	2	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]N[6,6]H)(C[6]C[6]O)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]N[6,6]H)(C[6]C[6]O)(CCO){2|C<4>,2|H<1>}	O(CC[6]C)	120.8530	0.109	2	120.8530	0.012	2	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]N[6,6a]N)(C[6]N[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]N[6,6a]N)(C[6]N[6]H)(CCO){2|C<3>}	O(CC[6]C)	120.4880	0.000	1	120.4880	0.000	1	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]N[6]C)(C[6]N[6]S)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]N[6]C)(C[6]N[6]S)(CCO){1|C<3>,1|C<4>}	O(CC[6]C)	120.8410	0.000	1	120.8410	0.000	1	119.6455	0.844	58	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(CCHH)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(CCO)	O(CC[6]C)	C(C[6]C[6]N[6])(CCHH)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(CCO){1|C<3>,2|H<1>}	O(CC[6]C)	117.6295	0.598	2	117.6295	0.357	2	118.3414	1.089	5	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(CH3)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6]N[6])(CH3)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CCO){2|C<3>,2|O<1>}	O(CC[6]C)	119.9120	0.000	1	119.9120	0.000	1	118.3414	1.089	5	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(CH3)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]N[6])(CH3)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCO){1|C<3>,2|H<1>}	O(CC[6]C)	118.2680	0.713	2	118.2680	0.508	2	118.3414	1.089	5	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(CC[5]HH)(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]N[6])(CC[5]HH)(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCO){1|C<3>,2|H<1>}	O(CC[6]C)	118.7790	0.000	1	118.7790	0.000	1	120.7517	1.155	13	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(CH3)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]N[6])(CH3)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCO){1|H<1>,2|C<3>}	O(CC[6]C)	119.6425	1.101	2	119.6425	1.212	2	120.7517	1.155	13	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(CPd2C)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]N[6])(CPd2C)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCO){1|C<3>,2|H<1>}	O(CC[6]C)	119.9070	0.076	2	119.9070	0.006	2	120.7517	1.155	13	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(CPdCH)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]N[6])(CPdCH)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCO){1|C<3>,2|H<1>}	O(CC[6]C)	121.2410	0.000	1	121.2410	0.000	1	120.7517	1.155	13	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(CPdHH)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]N[6])(CPdHH)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]C)	121.5365	0.308	4	121.4657	0.069	6	120.7517	1.155	13	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(CPdHH)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]N[6])(CPdHH)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCO){1|H<1>,2|C<3>}	O(CC[6]C)	121.3240	0.000	2	121.4657	0.069	6	120.7517	1.155	13	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(CPtCH)(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]N[6])(CPtCH)(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CCO){1|C<3>,2|H<1>}	O(CC[6]C)	121.8590	0.000	1	121.8590	0.000	1	120.7517	1.155	13	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C[5]-4:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(C[5]C[5]2H)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(CC[5]O)	O(CC[5]C[6])	C(C[6]C[6]N[6])(C[5]C[5]2H)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(CC[5]O){1|C<3>,2|H<1>}	O(CC[5]C[6])	117.9980	0.000	1	117.9980	0.000	1	117.9980	0.000	1	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:N-4:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NNi2C)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6])(NNi2C)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)	118.7610	0.190	2	118.7610	0.036	2	118.7610	0.036	2	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:P-4:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(PC[6a]2Rh)(O)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(COP)	O(CC[6]P)	C(C[6]C[6]N[6])(PC[6a]2Rh)(O)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(COP){1|H<1>,2|C<3>}	O(CC[6]P)	121.7260	0.597	2	121.7260	0.356	2	121.7260	0.356	2	119.8074	1.364	87	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:4:3:	3:	C[6]-3:C-4:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6])(CH3)(O)	C[6](C[5,6]N[5,6]C[5])(C[6]C[6]CH)(CCO)	O(CC[6]C)	C(C[6]C[5,6]C[6])(CH3)(O)	C[6](C[5,6]N[5,6]C[5])(C[6]C[6]CH)(CCO){3|C<4>,4|H<1>}	O(CC[6]C)	123.2780	0.000	1	123.2780	0.000	1	122.4057	1.313	3	121.1407	3.121	15	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:4:3:	3:	C[6]-3:C-4:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6])(CH3)(O)	C[6](C[5,6]N[5,6]N[5])(C[6]C[5a]C[6]H)(CCO)	O(CC[6]C)	C(C[6]C[5,6]C[6])(CH3)(O)	C[6](C[5,6]N[5,6]N[5])(C[6]C[5a]C[6]H)(CCO){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	O(CC[6]C)	122.8310	0.000	1	122.8310	0.000	1	122.4057	1.313	3	121.1407	3.121	15	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:4:3:	3:	C[6]-3:C-4:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6])(CH3)(O)	C[6](C[5,6]N[5,6]S[5])(C[6]C[6]HH)(CCO)	O(CC[6]C)	C(C[6]C[5,6]C[6])(CH3)(O)	C[6](C[5,6]N[5,6]S[5])(C[6]C[6]HH)(CCO){1|S<2>,2|C<3>,2|C<4>}	O(CC[6]C)	121.1080	0.000	1	121.1080	0.000	1	122.4057	1.313	3	121.1407	3.121	15	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:4:3:	3:	C[6]-3:C-4:O-1:	C[6,6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6,6]C[6])(CH3)(O)	C[6](C[6,6]C[6,6]2)(C[6]C[5,6]HH)(CCO)	O(CC[6]C)	C(C[6]C[6,6]C[6])(CH3)(O)	C[6](C[6,6]C[6,6]2)(C[6]C[5,6]HH)(CCO){1|H<1>,7|C<4>}	O(CC[6]C)	122.1880	0.000	1	122.1880	0.000	1	122.1880	0.000	1	121.1407	3.121	15	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:4:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(CF3)(O)	C[6](C[6]N[6,6]C[6a])(C[6]O[6]CC)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CF3)(O)	C[6](C[6]N[6,6]C[6a])(C[6]O[6]CC)(CCO){1|C<4>,3|C<3>}	O(CC[6]C)	125.2220	0.000	1	125.2220	0.000	1	120.7005	3.304	11	121.1407	3.121	15	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:4:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[5,6,6]H)(C[6]C[5,6]HH)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[5,6,6]H)(C[6]C[5,6]HH)(CCO){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	O(CC[6]C)	119.9660	0.000	1	119.9660	0.000	1	120.7005	3.304	11	121.1407	3.121	15	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:4:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CCO){1|C<3>,1|H<1>,2|C<4>}	O(CC[6]C)	119.3890	0.000	1	119.3890	0.000	1	120.7005	3.304	11	121.1407	3.121	15	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:4:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6,6a]H)(C[6]C[6]HO)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6,6a]H)(C[6]C[6]HO)(CCO){2|C<3>,2|O<2>}	O(CC[6]C)	119.8260	0.000	1	119.8260	0.000	1	120.7005	3.304	11	121.1407	3.121	15	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:4:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]CO)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]CO)(CCO){2|C<3>}	O(CC[6]C)	121.4207	0.330	4	121.4207	0.109	4	120.7005	3.304	11	121.1407	3.121	15	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:4:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]HH)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]HH)(CCO){2|C<3>}	O(CC[6]C)	119.1650	0.000	1	119.1650	0.000	1	120.7005	3.304	11	121.1407	3.121	15	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:4:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]C[6])(C[6]C[5,6]HH)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]C[6])(C[6]C[5,6]HH)(CCO){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]C)	119.7100	0.000	1	119.7100	0.000	1	120.7005	3.304	11	121.1407	3.121	15	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	3:4:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(CCO){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	O(CC[6]C)	118.7440	0.000	1	118.7440	0.000	1	120.7005	3.304	11	121.1407	3.121	15	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(CCHH)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]O)(CCO)	O(CC[6]C)	C(C[6]C[5,6]C[6])(CCHH)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]O)(CCO){1|C<3>,1|N<3>,2|C<4>,4|H<1>}	O(CC[6]C)	121.1250	0.008	2	121.1250	0.000	2	119.7783	3.038	7	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(CCHH)(O)	C[6](C[5,6]C[5,6]O[5]C)(C[6]C[6]C)(CCO)	O(CC[6]C)	C(C[6]C[5,6]C[6])(CCHH)(O)	C[6](C[5,6]C[5,6]O[5]C)(C[6]C[6]C)(CCO){1|O<2>,2|C<4>,3|H<1>}	O(CC[6]C)	121.9640	0.000	1	121.9640	0.000	1	119.7783	3.038	7	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(CH3)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]C)(CCO)	O(CC[6]C)	C(C[6]C[5,6]C[6])(CH3)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]C)(CCO){1|C<2>,1|N<3>,1|O<1>,3|C<3>}	O(CC[6]C)	118.1043	0.836	3	118.5585	1.291	4	119.7783	3.038	7	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(CH3)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]C)(CCO)	O(CC[6]C)	C(C[6]C[5,6]C[6])(CH3)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]C)(CCO){1|N<3>,1|O<1>,4|C<3>}	O(CC[6]C)	119.9210	0.000	1	118.5585	1.291	4	119.7783	3.038	7	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(CH3)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6,6]C[6])(CH3)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C)(CCO){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	O(CC[6]C)	118.6190	0.000	1	118.6190	0.000	1	118.5753	0.372	3	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(CH3)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6,6]C[6])(CH3)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]H)(CCO){3|C<4>,3|H<1>}	O(CC[6]C)	119.1620	0.000	1	119.1620	0.000	1	118.5753	0.372	3	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6]C[6])(CH3)(O)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]O[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6,6]C[6])(CH3)(O)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]O[6]C)(CCO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]C)	117.9450	0.000	1	117.9450	0.000	1	118.5753	0.372	3	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[5,6]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(CH3)(O)	C[6](C[6]C[6,6]C[6a]H)(C[5,6]N[5,6]S[5])(CCO)	O(CC[6]C)	C(C[6]C[5,6]C[6])(CH3)(O)	C[6](C[6]C[6,6]C[6a]H)(C[5,6]N[5,6]S[5])(CCO){2|C<4>,4|C<3>}	O(CC[6]C)	121.0400	0.000	1	121.0400	0.000	1	121.0400	0.000	1	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CC3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CC3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CCO){5|C<3>}	O(CC[6]C)	120.9180	0.000	1	120.9180	0.000	1	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CCCH)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]O)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CCCH)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]O)(CCO){1|C<4>,2|H<1>,4|C<3>}	O(CC[6]C)	119.8380	0.000	1	119.8380	0.000	1	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CCCH)(O)	C[6](C[6]C[6]CC)(C[6]C[6]O)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CCCH)(O)	C[6](C[6]C[6]CC)(C[6]C[6]O)(CCO){1|C<3>,1|H<1>,3|C<4>}	O(CC[6]C)	120.9870	0.000	1	120.9870	0.000	1	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CCHH)(O)	C[6](C[6]C[6]CC)(C[6]O[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CCHH)(O)	C[6](C[6]C[6]CC)(C[6]O[6]C)(CCO){1|C<4>,2|H<1>}	O(CC[6]C)	121.3255	0.216	2	121.3255	0.047	2	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CC[5]CH)(O)	C[6](C[6]C[6]HH)(C[6]O[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CC[5]CH)(O)	C[6](C[6]C[6]HH)(C[6]O[6]C)(CCO){1|H<1>,2|C<4>}	O(CC[6]C)	124.2990	0.000	1	124.2990	0.000	1	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CF3)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]O)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CF3)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]O)(CCO){1|H<1>,1|S<2>,3|C<3>}	O(CC[6]C)	122.6290	0.000	1	122.6290	0.000	1	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]C)(CCO){1|H<1>,4|C<3>}	O(CC[6]C)	122.6950	0.000	1	122.6950	0.000	1	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[5,6]HH)(C[6]C[4,6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[5,6]HH)(C[6]C[4,6]H)(CCO){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]C)	119.7620	0.000	1	119.7620	0.000	1	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCO){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	O(CC[6]C)	119.4010	0.000	1	119.4010	0.000	1	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[5]C[6]H)(C[6]O[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[5]C[6]H)(C[6]O[6]C)(CCO){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	O(CC[6]C)	122.2320	0.000	1	122.2320	0.000	1	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(CCO){1|H<1>,1|O<2>,3|C<3>}	O(CC[6]C)	121.7173	1.430	4	121.3998	3.057	6	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(CCO){1|H<1>,4|C<3>}	O(CC[6]C)	120.7650	2.819	2	121.3998	3.057	6	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6,6]C)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6,6]C)(CCO){2|C<4>,2|H<1>,3|C<3>}	O(CC[6]C)	121.9930	0.000	1	121.9930	0.000	1	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]H)(CCO){2|H<1>,3|C<4>}	O(CC[6]C)	121.7350	0.000	1	121.7350	0.000	1	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]H)(CCO){2|C<3>}	O(CC[6]C)	119.9350	0.000	1	119.9350	0.000	1	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]2H)(C[6]C[6]O)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]2H)(C[6]C[6]O)(CCO){2|C<3>,3|C<4>,3|H<1>}	O(CC[6]C)	120.8610	0.000	1	120.8610	0.000	1	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]CH)(C[6]N[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]CH)(C[6]N[6]H)(CCO){1|C<4>,2|C<3>}	O(CC[6]C)	120.4280	0.839	4	120.4280	0.703	4	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]CH)(C[6]O[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]CH)(C[6]O[6]C)(CCO){2|C<3>}	O(CC[6]C)	122.1720	0.000	1	122.1720	0.000	1	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]N[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]N[6]C)(CCO){1|C<4>,2|C<3>}	O(CC[6]C)	126.0430	0.000	1	121.8950	12.906	3	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]N[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]N[6]C)(CCO){1|C<4>,3|C<3>}	O(CC[6]C)	119.8210	0.061	2	121.8950	12.906	3	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]O[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]O[6]C)(CCO){1|C<2>,1|C<3>}	O(CC[6]C)	121.9460	0.000	1	121.9460	0.000	1	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(CCO){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]C)	123.0560	0.000	1	123.0560	0.000	1	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CCO){1|C<4>,2|H<1>,4|C<3>}	O(CC[6]C)	120.4800	0.000	1	120.8995	0.352	2	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CCO){3|C<3>,3|H<1>}	O(CC[6]C)	121.3190	0.000	1	120.8995	0.352	2	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(CCO){1|H<1>,4|C<3>}	O(CC[6]C)	120.8044	2.097	10	120.8044	4.399	10	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(CCO){1|C<4>,1|H<1>,4|C<3>}	O(CC[6]C)	120.1110	0.000	1	119.9412	0.236	13	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(CCO){1|C<4>,4|C<3>}	O(CC[6]C)	120.0876	0.346	10	119.9412	0.236	13	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(CCO){5|C<3>}	O(CC[6]C)	119.1245	0.416	2	119.9412	0.236	13	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(CCO){1|C<2>,3|C<3>}	O(CC[6]C)	120.6533	2.251	3	120.6533	5.068	3	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]C)	122.7670	0.017	2	119.5570	4.275	11	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO){1|C<4>,3|C<3>}	O(CC[6]C)	118.8635	0.415	2	119.5570	4.275	11	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO){2|H<1>,3|C<3>}	O(CC[6]C)	118.8380	1.702	7	119.5570	4.275	11	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]N[6]CH)(C[6]N[6]C)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CH3)(O)	C[6](C[6]N[6]CH)(C[6]N[6]C)(CCO){1|C<3>,2|H<1>}	O(CC[6]C)	118.9320	0.000	1	118.9320	0.000	1	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	3:4:1:	4:3:3:	3:	C[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CHHO)(O)	C[6](C[6]C[3,6]C[6]O)(C[6]C[6]H)(CCO)	O(CC[6]C)	C(C[6]C[6]2)(CHHO)(O)	C[6](C[6]C[3,6]C[6]O)(C[6]C[6]H)(CCO){2|C<3>,2|H<1>,4|C<4>}	O(CC[6]C)	123.6480	0.000	1	123.6480	0.000	1	120.7174	3.100	72	120.5647	3.137	83	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	4:3:1:	4:3:3:	3:	C[3]-4:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[3]C[3]N[3]H)(C[6]C[6]2)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[3]O)	O(CC[3]C[6])	C(C[3]C[3]N[3]H)(C[6]C[6]2)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[3]O){1|C<4>,4|H<1>}	O(CC[3]C[6])	121.9770	0.000	1	121.9770	0.000	1	121.9770	0.000	1	120.4310	1.794	3	120.9505	9.725	4775	120.9731	9.692	4844
930	762	863	0:SP2_SP2_SP2	C	C[6]	O	4:3:1:	4:3:3:	3:	C[5]-4:C[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[5]C[5]2C)(C[6]C[6]2)(O)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CC[5]O)	O(CC[5]C[6])	C(C[5]C[5]2C)(C[6]C[6]2)(O)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CC[5]O){2|C<4>,3|H<1>}	O(CC[5]C[6])	119.6580	0.049	2	119.6580	0.002	2	119.6580	0.002	2	120.4310	1.794	3	120.9505	9.725	4775	120.9731	9.692	4844