930	818	952	0:SP2_SP2_SP3	C	C[5]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5]-3:S-4:H-1:	C[5,6a]-3:C[5,6a]-3:C-3:	C[6a]-3:C-3:O-1:O-1:	C(C[5]C[5,6a]2)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CHS)	S(C[6a]C[6a]2)(CC[5]H)(O)2	C(C[5]C[5,6a]2)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CHS){1|H<1>,1|O<2>,4|C<3>}	S(C[6a]C[6a]2)(CC[5]H)(O)2	127.0820	0.878	4	128.4046	3.759	7	128.4046	3.759	7	127.2039	6.576	14	125.6766	28.612	27	125.6766	28.612	27
930	818	952	0:SP2_SP2_SP3	C	C[5]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5]-3:S-4:H-1:	C[5,6a]-3:C[5,6a]-3:C-3:	C[6a]-3:C-3:O-1:O-1:	C(C[5]C[5,6a]2)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CHS)	S(C[6a]C[6a]2)(CC[5]H)(O)2	C(C[5]C[5,6a]2)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CHS){2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(CC[5]H)(O)2	130.1680	1.400	3	128.4046	3.759	7	128.4046	3.759	7	127.2039	6.576	14	125.6766	28.612	27	125.6766	28.612	27
930	818	952	0:SP2_SP2_SP3	C	C[5]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5]-3:S-4:H-1:	C[5,6a]-3:N[5]-3:C-3:	C[6a]-3:C-3:O-1:O-1:	C(C[5]C[5,6a]N[5])(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CHS)	S(C[6a]C[6a]2)(CC[5]H)(O)2	C(C[5]C[5,6a]N[5])(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CHS){1|H<1>,1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(CC[5]H)(O)2	124.5004	0.521	5	124.5004	0.272	5	126.0033	7.126	7	127.2039	6.576	14	125.6766	28.612	27	125.6766	28.612	27
930	818	952	0:SP2_SP2_SP3	C	C[5]	S	3:4:1:	3:3:3:	3:3:1:1:	C[5]-3:S-4:H-1:	C[5,6a]-3:N[5]-3:C-3:	C[6a]-3:C-3:O-1:O-1:	C(C[5]C[5,6a]N[5])(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(CHS)	S(C[6a]C[6a]2)(CC[5]H)(O)2	C(C[5]C[5,6a]N[5])(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(CHS){1|H<1>,2|C<3>,2|O<1>}	S(C[6a]C[6a]2)(CC[5]H)(O)2	129.7605	1.463	2	129.7605	2.140	2	126.0033	7.126	7	127.2039	6.576	14	125.6766	28.612	27	125.6766	28.612	27
930	818	952	0:SP2_SP2_SP3	C	C[5]	S	3:4:1:	3:3:3:	3:4:1:1:	C[5]-3:S-4:H-1:	C[5,5a]-3:C[5,6a]-3:C-3:	C-3:C-4:O-1:O-1:	C(C[5]C[5,5a]C[5,6a])(SCOO)(H)	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(CHS)	S(CC[5]H)(CH3)(O)2	C(C[5]C[5,5a]C[5,6a])(SCOO)(H)	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(CHS){1|H<1>,4|C<3>}	S(CC[5]H)(CH3)(O)2	125.6110	0.000	1	125.6110	0.000	1	125.6110	0.000	1	126.8140	1.311	4	125.6766	28.612	27	125.6766	28.612	27
930	818	952	0:SP2_SP2_SP3	C	C[5]	S	3:4:1:	3:3:3:	3:4:1:1:	C[5]-3:S-4:H-1:	C[5,6a]-3:C[5,6a]-3:C-3:	C-3:C-4:O-1:O-1:	C(C[5]C[5,6a]2)(SCOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CHS)	S(CC[5]H)(CH3)(O)2	C(C[5]C[5,6a]2)(SCOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CHS){1|H<1>,1|O<2>,4|C<3>}	S(CC[5]H)(CH3)(O)2	126.6710	0.477	2	127.2150	1.001	3	127.2150	1.001	3	126.8140	1.311	4	125.6766	28.612	27	125.6766	28.612	27
930	818	952	0:SP2_SP2_SP3	C	C[5]	S	3:4:1:	3:3:3:	3:4:1:1:	C[5]-3:S-4:H-1:	C[5,6a]-3:C[5,6a]-3:C-3:	C-3:C-4:O-1:O-1:	C(C[5]C[5,6a]2)(SCOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CHS)	S(CC[5]H)(CH3)(O)2	C(C[5]C[5,6a]2)(SCOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CHS){2|H<1>,4|C<3>}	S(CC[5]H)(CH3)(O)2	128.3030	0.000	1	127.2150	1.001	3	127.2150	1.001	3	126.8140	1.311	4	125.6766	28.612	27	125.6766	28.612	27
930	818	952	0:SP2_SP2_SP3	C	C[5]	S	3:4:1:	4:3:3:	3:3:1:1:	C[5]-3:S-4:H-1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C-3:O-1:O-1:	C(C[5]C[5]N[5])(SC[6a]OO)(H)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(CHS)	S(C[6a]C[6a]2)(CC[5]H)(O)2	C(C[5]C[5]N[5])(SC[6a]OO)(H)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(CHS){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5]H)(O)2	125.7180	0.000	1	125.7180	0.000	1	125.7180	0.000	1	125.7180	0.000	1	125.6766	28.612	27	125.6766	28.612	27
930	818	952	0:SP2_SP2_SP3	C	C[5]	S	3:4:1:	4:3:3:	3:4:4:4:	C[5]-3:S-4:I-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5,6]C[5])(SC3)(I)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CIS)	S(CC[5]I)(CH3)3	C(C[5]C[5,6]C[5])(SC3)(I)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CIS){1|O<1>,2|C<4>,3|H<1>}	S(CC[5]I)(CH3)3	135.7950	0.000	1	135.7950	0.000	1	135.7950	0.000	1	135.7950	0.000	1	125.6766	28.612	27	125.6766	28.612	27
930	818	952	0:SP2_SP2_SP3	C	C[5]	S	3:4:1:	4:4:3:	3:3:1:1:	C[5]-3:S-4:H-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C-3:O-1:O-1:	C(C[5]C[5]2)(SC[6a]OO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHS)	S(C[6a]C[6a]2)(CC[5]H)(O)2	C(C[5]C[5]2)(SC[6a]OO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHS){1|S<4>,2|H<1>}	S(C[6a]C[6a]2)(CC[5]H)(O)2	123.6960	0.000	1	123.6960	0.000	1	123.6960	0.000	1	123.6960	0.000	1	125.6766	28.612	27	125.6766	28.612	27
930	818	952	0:SP2_SP2_SP3	C	C[5]	S	3:4:1:	4:4:3:	3:4:4:3:	C[5]-3:S-4:I-1:	C[5,6]-4:C[5]-4:C-3:	C-3:C-4:C-4:C-3:	C(C[5]C[5,6]C[5])(SC3)(I)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CIS)	S(CC[5]I)(CH3)2(CHH)	C(C[5]C[5,6]C[5])(SC3)(I)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CIS){1|O<1>,2|C<4>,3|H<1>}	S(CC[5]I)(CH3)2(CHH)	136.0940	0.000	1	136.0940	0.000	1	136.0940	0.000	1	136.0940	0.000	1	125.6766	28.612	27	125.6766	28.612	27
930	818	952	0:SP2_SP2_SP3	C	C[5]	S	3:4:3:	3:2:3:	3:4:1:1:	C[5]-3:S-4:C-3:	N[5]-3:O[5]-2:C-3:	C-3:C-4:O-1:O-1:	C(C[5]N[5]O[5])(SCOO)(CCO)	C[5](N[5]C[5]H)(O[5]C[5])(CCS)	S(CC[5]C)(CCFF)(O)2	C(C[5]N[5]O[5])(SCOO)(CCO)	C[5](N[5]C[5]H)(O[5]C[5])(CCS){4|H<1>}	S(CC[5]C)(CCFF)(O)2	118.7450	0.000	1	118.7450	0.000	1	118.7450	0.000	1	118.7450	0.000	1	125.6766	28.612	27	125.6766	28.612	27
930	818	952	0:SP2_SP2_SP3	C	C[5]	S	3:4:3:	3:4:3:	3:4:1:1:	C[5]-3:S-4:C-3:	C[5,6]-3:S[5]-4:C-3:	C-3:C-4:O-1:O-1:	C(C[5]C[5,6]S[5])(SCOO)(CCH)	C[5](C[5,6]C[5,6]O[6])(S[5]C[5]OO)(CCS)	S(CC[5]C)(CH3)(O)2	C(C[5]C[5,6]S[5])(SCOO)(CCH)	C[5](C[5,6]C[5,6]O[6])(S[5]C[5]OO)(CCS){1|C<3>,1|C<4>,1|O<2>}	S(CC[5]C)(CH3)(O)2	116.2775	0.367	4	116.2775	0.135	4	116.2775	0.135	4	116.2775	0.135	4	125.6766	28.612	27	125.6766	28.612	27
930	818	956	0:SP2_SP2_SP2	C	C[5,6]	N	3:3:1:	4:3:3:	3:1:1:	C[5,6]-3:N-3:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6])(NHH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CNO)	N(CC[5,6]O)(H)2	C(C[5,6]C[5,5,6]C[5,6])(NHH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CNO){1|C<3>,4|H<1>}	N(CC[5,6]O)(H)2	117.3625	1.992	2	117.3625	3.968	2	117.3625	3.968	2	117.3625	3.968	2	119.4794	17.681	10	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5,6]	N	3:3:1:	4:3:3:	3:3:1:	C[5,6]-3:N-3:H-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6])(NC[6a]H)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CHN)	N(C[6a]C[6a,6a]C[6a])(CC[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6])(NC[6a]H)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CHN){2|H<1>,4|C<4>}	N(C[6a]C[6a,6a]C[6a])(CC[5,6]H)(H)	127.9950	0.000	1	127.9950	0.000	1	127.9950	0.000	1	119.2250	59.770	3	119.4794	17.681	10	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5,6]	N	3:3:1:	4:3:3:	3:3:1:	C[5,6]-3:N-3:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6])(NC[6a]H)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CNO)	N(C[6a]C[6a]2)(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6])(NC[6a]H)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CNO){1|H<1>,3|C<3>}	N(C[6a]C[6a]2)(CC[5,6]O)(H)	114.8400	2.042	2	114.8400	4.170	2	114.8400	4.170	2	119.2250	59.770	3	119.4794	17.681	10	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5,6]	N	3:3:1:	4:3:3:	3:4:4:	C[5,6]-3:N-3:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:C-4:C-4:	C(C[5,6]C[5,5,6]C[5,6])(NCC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CNO)	N(CC[5,6]O)(CCHH)2	C(C[5,6]C[5,5,6]C[5,6])(NCC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CNO){1|H<1>,3|C<3>}	N(CC[5,6]O)(CCHH)2	119.4783	0.695	4	119.4783	0.484	4	119.4783	0.484	4	119.4783	0.484	4	119.4794	17.681	10	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5,6]	N	3:3:1:	4:4:3:	4:3:3:	C[5,6]-3:N-3:H-1:	C[5,5,6]-4:C[5,6]-4:C-3:	C-4:C-3:C-3:	C(C[5,6]C[5,5,6]C[5,6])(NCC)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHN)	N(CC[6a]HH)(CC[5,6]H)(CCO)	C(C[5,6]C[5,5,6]C[5,6])(NCC)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHN){1|C<3>,2|H<1>}	N(CC[6a]HH)(CC[5,6]H)(CCO)	124.4810	0.000	1	124.4810	0.000	1	124.4810	0.000	1	124.4810	0.000	1	119.4794	17.681	10	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	2:2:3:	3:1:1:	C[5]-3:N-3:H-1:	S[5]-2:S[5]-2:C-3:	C-3:O-1:O-1:	C(C[5]S[5]2)(NOO)(H)	C[5](S[5]C[5])(S[5]N[5])(CHN)	N(CC[5]H)(O)2	C(C[5]S[5]2)(NOO)(H)	C[5](S[5]C[5])(S[5]N[5])(CHN){1|N<3>}	N(CC[5]H)(O)2	118.6820	0.000	1	118.6820	0.000	1	120.2175	4.716	2	120.2175	4.716	2	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	2:2:3:	3:1:1:	C[5]-3:N-3:H-1:	S[5]-2:S[5]-2:C-3:	C-3:O-1:O-1:	C(C[5]S[5]2)(NOO)(H)	C[5](S[5]C[5])2(CHN)	N(CC[5]H)(O)2	C(C[5]S[5]2)(NOO)(H)	C[5](S[5]C[5])2(CHN){1|C<4>,3|H<1>}	N(CC[5]H)(O)2	121.7530	0.000	1	121.7530	0.000	1	120.2175	4.716	2	120.2175	4.716	2	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	2:2:3:	3:3:1:	C[5]-3:N-3:O-1:	C[5]-2:O[5]-2:C-3:	C-3:C-3:H-1:	C(C[5]C[5]O[5])(NCH)(O)	C[5](C[5]C[5])(O[5]C[5])(CNO)	N(CC[5]O)(CNS)(H)	C(C[5]C[5]O[5])(NCH)(O)	C[5](C[5]C[5])(O[5]C[5])(CNO){2|H<1>}	N(CC[5]O)(CNS)(H)	113.5420	0.000	1	113.5420	0.000	1	113.5420	0.000	1	113.5420	0.000	1	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:2:3:	3:1:1:	C[5]-3:N-3:H-1:	N[5]-3:S[5]-2:C-3:	C-3:O-1:O-1:	C(C[5]N[5]S[5])(NOO)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CHN)	N(CC[5]H)(O)2	C(C[5]N[5]S[5])(NOO)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CHN){2|H<1>,4|C<3>}	N(CC[5]H)(O)2	122.0140	0.000	1	122.0140	0.000	1	122.0140	0.000	1	118.3238	2.813	13	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:2:3:	3:1:1:	C[5]-3:N-3:O-1:	C[5]-3:S[5]-2:C-3:	C-3:H-1:H-1:	C(C[5]C[5]S[5])(NHH)(O)	C[5](C[5]S[5]C)(S[5]C[5])(CNO)	N(CC[5]O)(H)2	C(C[5]C[5]S[5])(NHH)(O)	C[5](C[5]S[5]C)(S[5]C[5])(CNO){1|C<3>}	N(CC[5]O)(H)2	117.9933	1.550	4	117.9933	2.404	4	118.0163	1.728	12	118.3238	2.813	13	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:2:3:	3:1:1:	C[5]-3:N-3:O-1:	C[5]-3:S[5]-2:C-3:	C-3:H-1:H-1:	C(C[5]C[5]S[5])(NHH)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CNO)	N(CC[5]O)(H)2	C(C[5]C[5]S[5])(NHH)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CNO){1|C<3>}	N(CC[5]O)(H)2	118.0279	1.298	8	118.0279	1.685	8	118.0163	1.728	12	118.3238	2.813	13	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:2:3:	3:3:1:	C[5]-3:N-3:H-1:	C[5]-3:N[5]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5])(NC[6a]H)(H)	C[5](C[5]O[5]O)(N[5]C[5])(CHN)	N(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]C[5]N[5])(NC[6a]H)(H)	C[5](C[5]O[5]O)(N[5]C[5])(CHN){1|C<3>}	N(C[6a]C[6a]2)(CC[5]H)(H)	123.4097	1.319	3	123.4097	1.740	3	123.4097	1.740	3	118.0051	15.745	10	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:2:3:	3:3:1:	C[5]-3:N-3:O-1:	C[5]-3:N[5]-2:C-3:	C-3:N-3:H-1:	C(C[5]C[5]N[5])(NHN)(O)	C[5](C[5]C[5]H)(N[5]N[5])(CNO)	N(CC[5]O)(NCH)(H)	C(C[5]C[5]N[5])(NHN)(O)	C[5](C[5]C[5]H)(N[5]N[5])(CNO){1|C<3>}	N(CC[5]O)(NCH)(H)	114.8230	0.000	1	114.8230	0.000	1	114.8230	0.000	1	118.0051	15.745	10	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:2:3:	3:3:1:	C[5]-3:N-3:O-1:	C[5]-3:S[5]-2:C-3:	C[6]-3:C-3:H-1:	C(C[5]C[5]S[5])(NC[6]H)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CNO)	N(C[6]C[6]N[6])(CC[5]O)(H)	C(C[5]C[5]S[5])(NC[6]H)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CNO){1|C<3>}	N(C[6]C[6]N[6])(CC[5]O)(H)	114.2320	0.000	1	114.2320	0.000	1	115.9865	6.157	2	118.0051	15.745	10	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:2:3:	3:3:1:	C[5]-3:N-3:O-1:	C[5]-3:S[5]-2:C-3:	C[6]-3:C-3:H-1:	C(C[5]C[5]S[5])(NC[6]H)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CNO)	N(C[6]N[6]2)(CC[5]O)(H)	C(C[5]C[5]S[5])(NC[6]H)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CNO){1|C<3>}	N(C[6]N[6]2)(CC[5]O)(H)	117.7410	0.000	1	117.7410	0.000	1	115.9865	6.157	2	118.0051	15.745	10	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:2:3:	3:3:1:	C[5]-3:N-3:O-1:	C[5]-3:S[5]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]S[5])(NC[6a]H)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]S[5])(NC[6a]H)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CNO){1|C<3>}	N(C[6a]C[6a]2)(CC[5]O)(H)	116.4093	0.641	3	116.4093	0.411	3	116.4093	0.411	3	118.0051	15.745	10	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:2:3:	3:3:1:	C[5]-3:N-3:O-1:	N[5,6]-3:N[5]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5]N[5,6]N[5])(NC[6a]H)(O)	C[5](N[5,6]C[5,6,6]C[5,6])(N[5]N[5])(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]N[5,6]N[5])(NC[6a]H)(O)	C[5](N[5,6]C[5,6,6]C[5,6])(N[5]N[5])(CNO){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N(C[6a]C[6a]2)(CC[5]O)(H)	113.7980	0.000	1	113.7980	0.000	1	113.7980	0.000	1	118.0051	15.745	10	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:2:3:	3:4:1:	C[5]-3:N-3:H-1:	C[5]-3:N[5]-2:C-3:	C-3:C-4:H-1:	C(C[5]C[5]N[5])(NCH)(H)	C[5](C[5]C[5]H)(N[5]C[5])(CHN)	N(CC[5]H)(CCHH)(H)	C(C[5]C[5]N[5])(NCH)(H)	C[5](C[5]C[5]H)(N[5]C[5])(CHN){1|C<3>,1|H<1>}	N(CC[5]H)(CCHH)(H)	124.6743	1.701	3	124.6743	2.894	3	124.6743	2.894	3	118.5016	12.624	18	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:2:3:	3:4:1:	C[5]-3:N-3:H-1:	C[5]-3:S[5]-2:C-3:	C-3:C-4:H-1:	C(C[5]C[5]S[5])(NCH)(H)	C[5](C[5]N[5]O)(S[5]C[5])(CHN)	N(CC[5]H)(CC3)(H)	C(C[5]C[5]S[5])(NCH)(H)	C[5](C[5]N[5]O)(S[5]C[5])(CHN){1|S<2>}	N(CC[5]H)(CC3)(H)	122.4550	0.000	1	122.4550	0.000	1	122.4550	0.000	1	118.5016	12.624	18	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:2:3:	3:4:1:	C[5]-3:N-3:O-1:	C[5]-3:S[5]-2:C-3:	C-3:C-4:H-1:	C(C[5]C[5]S[5])(NCH)(O)	C[5](C[5]S[5]C)(S[5]C[5])(CNO)	N(CC[5]O)(CCHH)(H)	C(C[5]C[5]S[5])(NCH)(O)	C[5](C[5]S[5]C)(S[5]C[5])(CNO){1|C<3>}	N(CC[5]O)(CCHH)(H)	117.0445	1.550	4	117.0445	2.401	4	117.4287	3.226	10	118.5016	12.624	18	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:2:3:	3:4:1:	C[5]-3:N-3:O-1:	C[5]-3:S[5]-2:C-3:	C-3:C-4:H-1:	C(C[5]C[5]S[5])(NCH)(O)	C[5](C[5]S[5]C)(S[5]C[5])(CNO)	N(CC[5]O)(CH3)(H)	C(C[5]C[5]S[5])(NCH)(O)	C[5](C[5]S[5]C)(S[5]C[5])(CNO){1|C<3>}	N(CC[5]O)(CH3)(H)	117.5576	2.256	5	117.5576	5.091	5	117.4287	3.226	10	118.5016	12.624	18	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:2:3:	3:4:1:	C[5]-3:N-3:O-1:	C[5]-3:S[5]-2:C-3:	C-3:C-4:H-1:	C(C[5]C[5]S[5])(NCH)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CNO)	N(CC[5]O)(CCHH)(H)	C(C[5]C[5]S[5])(NCH)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CNO){1|C<3>}	N(CC[5]O)(CCHH)(H)	118.3210	0.000	1	118.3210	0.000	1	117.4287	3.226	10	118.5016	12.624	18	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:2:3:	3:4:1:	C[5]-3:N-3:O-1:	N[5]-3:N[5]-2:C-3:	C-3:N-4:H-1:	C(C[5]N[5]2)(NHN)(O)	C[5](N[5]C[5]H)(N[5]N[5])(CNO)	N(CC[5]O)(NH3)(H)	C(C[5]N[5]2)(NHN)(O)	C[5](N[5]C[5]H)(N[5]N[5])(CNO){1|H<1>,1|N<2>}	N(CC[5]O)(NH3)(H)	115.3340	0.000	1	115.0457	0.302	3	115.0457	0.302	3	118.5016	12.624	18	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:2:3:	3:4:1:	C[5]-3:N-3:O-1:	N[5]-3:N[5]-2:C-3:	C-3:N-4:H-1:	C(C[5]N[5]2)(NHN)(O)	C[5](N[5]C[5]H)(N[5]N[5])(CNO)	N(CC[5]O)(NH3)(H)	C(C[5]N[5]2)(NHN)(O)	C[5](N[5]C[5]H)(N[5]N[5])(CNO){1|H<1>,1|N<3>}	N(CC[5]O)(NH3)(H)	114.9015	0.692	2	115.0457	0.302	3	115.0457	0.302	3	118.5016	12.624	18	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:2:3:	3:4:1:	C[5]-3:N-3:S-1:	C[5]-3:S[5]-2:C-3:	C-3:C-4:H-1:	C(C[5]C[5]S[5])(NCH)(S)	C[5](C[5]S[5]H)(S[5]C[5])(CNS)	N(CC[5]S)(CH3)(H)	C(C[5]C[5]S[5])(NCH)(S)	C[5](C[5]S[5]H)(S[5]C[5])(CNS){1|C<3>}	N(CC[5]S)(CH3)(H)	117.1260	0.000	1	117.1260	0.000	1	117.1260	0.000	1	118.5016	12.624	18	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:2:3:	3:4:4:	C[5]-3:N-3:H-1:	C[5,6a]-3:N[5]-2:C-3:	C-3:C-4:C-4:	C(C[5]C[5,6a]N[5])(NCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CHN)	N(CC[5]H)(CH3)2	C(C[5]C[5,6a]N[5])(NCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CHN){1|Cl<1>,1|H<1>,2|C<3>}	N(CC[5]H)(CH3)2	131.1430	0.505	2	131.1430	0.255	2	131.1430	0.255	2	129.1107	12.689	6	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:2:3:	3:4:4:	C[5]-3:N-3:H-1:	C[5]-3:N[5]-2:C-3:	C-3:C-4:C-4:	C(C[5]C[5]N[5])(NCC)(H)	C[5](C[5]O[5]O)(N[5]C[5])(CHN)	N(CC[5]H)(CH3)2	C(C[5]C[5]N[5])(NCC)(H)	C[5](C[5]O[5]O)(N[5]C[5])(CHN){1|C<3>}	N(CC[5]H)(CH3)2	130.1077	1.041	3	130.1077	1.083	3	130.1077	1.083	3	129.1107	12.689	6	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:2:3:	3:4:4:	C[5]-3:N-3:O-1:	C[5]-3:S[5]-2:C-3:	C-3:C-4:C-4:	C(C[5]C[5]S[5])(NCC)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CNO)	N(CC[5]O)(CH3)2	C(C[5]C[5]S[5])(NCC)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CNO){1|C<3>}	N(CC[5]O)(CH3)2	122.0550	0.000	1	122.0550	0.000	1	122.0550	0.000	1	129.1107	12.689	6	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:2:3:	4:3:1:	C[5]-3:N-3:O-1:	C[5]-3:N[5]-2:C-3:	C[5]-4:C-3:H-1:	C(C[5]C[5]N[5])(NC[5]H)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5])(CNO)	N(C[5]C[5]2Fe)(CC[5]O)(H)	C(C[5]C[5]N[5])(NC[5]H)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5])(CNO){4|C<3>}	N(C[5]C[5]2Fe)(CC[5]O)(H)	116.1520	0.000	1	116.1520	0.000	1	116.1520	0.000	1	116.1520	0.000	1	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:1:1:	C[5]-3:N-3:H-1:	N[5]-3:N[5]-3:C-3:	C-3:O-1:O-1:	C(C[5]N[5]2)(NOO)(H)	C[5](N[5]C[5,6]C)2(CHN)	N(CC[5]H)(O)2	C(C[5]N[5]2)(NOO)(H)	C[5](N[5]C[5,6]C)2(CHN){2|H<1>,2|N<3>}	N(CC[5]H)(O)2	126.8160	0.000	1	126.8160	0.000	1	123.6358	4.812	4	122.4075	7.987	6	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:1:1:	C[5]-3:N-3:H-1:	N[5]-3:N[5]-3:C-3:	C-3:O-1:O-1:	C(C[5]N[5]2)(NOO)(H)	C[5](N[5]C[5]C)(N[5]C[5]H)(CHN)	N(CC[5]H)(O)2	C(C[5]N[5]2)(NOO)(H)	C[5](N[5]C[5]C)(N[5]C[5]H)(CHN){4|H<1>}	N(CC[5]H)(O)2	122.5757	0.689	3	122.5757	0.475	3	123.6358	4.812	4	122.4075	7.987	6	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:1:1:	C[5]-3:N-3:O-1:	C[5]-3:N[5]-3:C-3:	C-3:H-1:H-1:	C(C[5]C[5]N[5])(NHH)(O)	C[5](C[5]N[5]N)(N[5]C[5]H)(CNO)	N(CC[5]O)(H)2	C(C[5]C[5]N[5])(NHH)(O)	C[5](C[5]N[5]N)(N[5]C[5]H)(CNO){2|H<1>}	N(CC[5]O)(H)2	119.9510	2.720	2	119.9510	7.396	2	119.9510	7.396	2	122.4075	7.987	6	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:3:1:	C[5]-3:N-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(NCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHN)	N(CC[6a]O)(CC[5]H)(H)	C(C[5]C[5,6a]C[5])(NCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CHN){1|C<4>,1|H<1>,2|C<3>}	N(CC[6a]O)(CC[5]H)(H)	121.3600	0.000	1	121.3600	0.000	1	121.3600	0.000	1	118.5669	22.195	38	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:3:1:	C[5]-3:N-3:H-1:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(NC[6a]H)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CHN)	N(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]C[5]2)(NC[6a]H)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CHN){2|H<1>}	N(C[6a]C[6a]2)(CC[5]H)(H)	125.2607	1.583	3	125.2607	2.504	3	123.7811	6.665	8	118.5669	22.195	38	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:3:1:	C[5]-3:N-3:H-1:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(NC[6a]H)(H)	C[5](C[5]C[5]H)(C[5]O[5]O)(CHN)	N(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]C[5]2)(NC[6a]H)(H)	C[5](C[5]C[5]H)(C[5]O[5]O)(CHN){1|C<3>}	N(C[6a]C[6a]2)(CC[5]H)(H)	123.0310	0.000	1	123.0310	0.000	1	123.7811	6.665	8	118.5669	22.195	38	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:3:1:	C[5]-3:N-3:H-1:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(NC[6a]H)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CHN)	N(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]C[5]2)(NC[6a]H)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CHN){1|H<1>,3|C<3>}	N(C[6a]C[6a]2)(CC[5]H)(H)	127.6470	0.000	1	127.6470	0.000	1	123.7811	6.665	8	118.5669	22.195	38	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:3:1:	C[5]-3:N-3:H-1:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(NC[6a]H)(H)	C[5](C[5]N[5]O)2(CHN)	N(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]C[5]2)(NC[6a]H)(H)	C[5](C[5]N[5]O)2(CHN){1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(CC[5]H)(H)	121.8690	0.000	1	121.8690	0.000	1	123.7811	6.665	8	118.5669	22.195	38	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:3:1:	C[5]-3:N-3:H-1:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(NC[6a]H)(H)	C[5](C[5]N[5]O)2(CHN)	N(C[6a]C[6a]N[6a])(CC[5]H)(H)	C(C[5]C[5]2)(NC[6a]H)(H)	C[5](C[5]N[5]O)2(CHN){1|C<3>,1|H<1>}	N(C[6a]C[6a]N[6a])(CC[5]H)(H)	120.9600	0.010	2	120.9600	0.000	2	123.7811	6.665	8	118.5669	22.195	38	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:3:1:	C[5]-3:N-3:H-1:	N[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5])(NC[6a]H)(H)	C[5](N[5]P[5,6]C[6a])(C[5]P[5,6]O)(CHN)	N(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]C[5]N[5])(NC[6a]H)(H)	C[5](N[5]P[5,6]C[6a])(C[5]P[5,6]O)(CHN){2|C<3>,2|C<4>}	N(C[6a]C[6a]2)(CC[5]H)(H)	125.2430	0.000	1	125.2430	0.000	1	125.2430	0.000	1	118.5669	22.195	38	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:3:1:	C[5]-3:N-3:O-1:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(CNO){2|C<3>}	N(C[6a]C[6a]2)(CC[5]O)(H)	114.3880	0.000	1	114.3880	0.000	1	114.2803	1.272	10	118.5669	22.195	38	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:3:1:	C[5]-3:N-3:O-1:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5,6a]O)2(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5,6a]O)2(CNO){2|C<3>}	N(C[6a]C[6a]2)(CC[5]O)(H)	116.7020	0.000	1	116.7020	0.000	1	114.2803	1.272	10	118.5669	22.195	38	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:3:1:	C[5]-3:N-3:O-1:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5]O)(C[5]N[5]C)(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5]O)(C[5]N[5]C)(CNO){1|C<3>,1|C<4>,1|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	114.0590	0.588	2	113.5797	0.212	6	114.2803	1.272	10	118.5669	22.195	38	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:3:1:	C[5]-3:N-3:O-1:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5]O)(C[5]N[5]C)(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5]O)(C[5]N[5]C)(CNO){1|C<4>,2|C<3>}	N(C[6a]C[6a]2)(CC[5]O)(H)	113.3400	0.088	4	113.5797	0.212	6	114.2803	1.272	10	118.5669	22.195	38	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:3:1:	C[5]-3:N-3:O-1:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5]O)(C[5]S[5]N)(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5]O)(C[5]S[5]N)(CNO){1|C<4>,1|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	115.1175	0.404	2	115.1175	0.163	2	114.2803	1.272	10	118.5669	22.195	38	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:3:1:	C[5]-3:N-3:O-1:	C[5]-3:N[5]-3:C-3:	C-3:N-3:H-1:	C(C[5]C[5]N[5])(NHN)(O)	C[5](C[5]C[5]H)(N[5]N[5]H)(CNO)	N(CC[5]O)(NNiC)(H)	C(C[5]C[5]N[5])(NHN)(O)	C[5](C[5]C[5]H)(N[5]N[5]H)(CNO){1|Ni<6>,1|C<3>}	N(CC[5]O)(NNiC)(H)	116.2260	0.782	6	116.2260	0.612	6	116.2260	0.612	6	118.5669	22.195	38	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:3:1:	C[5]-3:N-3:O-1:	N[5]-3:C[5]-3:C-3:	C-3:N-3:H-1:	C(C[5]C[5]N[5])(NHN)(O)	C[5](N[5]N[5]Ni)(C[5]C[5]H)(CNO)	N(CC[5]O)(NNiC)(H)	C(C[5]C[5]N[5])(NHN)(O)	C[5](N[5]N[5]Ni)(C[5]C[5]H)(CNO){1|C<3>,1|H<1>}	N(CC[5]O)(NNiC)(H)	123.7398	0.476	6	123.7398	0.226	6	123.7398	0.226	6	118.5669	22.195	38	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:3:1:	C[5]-3:N-3:O-1:	N[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5])(NC[6a]H)(O)	C[5](N[5]N[5]Cu)(C[5]C[5]H)(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5])(NC[6a]H)(O)	C[5](N[5]N[5]Cu)(C[5]C[5]H)(CNO){1|B<4>,1|C<4>}	N(C[6a]C[6a]2)(CC[5]O)(H)	114.3487	1.011	6	114.3487	1.022	6	114.3487	1.022	6	118.5669	22.195	38	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:3:4:	C[5]-3:N-3:H-1:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:Si-4:	C(C[5]C[5]2)(NC[6a]Si)(H)	C[5](C[5]C[5]H)2(CHN)	N(C[6a]C[6a]2)(CC[5]H)(SiC3)	C(C[5]C[5]2)(NC[6a]Si)(H)	C[5](C[5]C[5]H)2(CHN){2|H<1>}	N(C[6a]C[6a]2)(CC[5]H)(SiC3)	131.2880	0.000	1	131.2880	0.000	1	131.2880	0.000	1	131.2880	0.000	1	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:4:1:	C[5]-3:N-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5]2)(NCH)(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]O)(CHN)	N(CC[5]H)(CC3)(H)	C(C[5]C[5]2)(NCH)(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]O)(CHN){2|C<3>}	N(CC[5]H)(CC3)(H)	125.6660	0.000	1	125.6660	0.000	1	123.9111	0.876	8	123.8772	0.777	9	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:4:1:	C[5]-3:N-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5]2)(NCH)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CHN)	N(CC[5]H)(CCHH)(H)	C(C[5]C[5]2)(NCH)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CHN){1|C<3>}	N(CC[5]H)(CCHH)(H)	123.7043	0.711	6	123.7043	0.506	6	123.9111	0.876	8	123.8772	0.777	9	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:4:1:	C[5]-3:N-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5]2)(NCH)(H)	C[5](C[5]N[5]O)2(CHN)	N(CC[5]H)(CCHH)(H)	C(C[5]C[5]2)(NCH)(H)	C[5](C[5]N[5]O)2(CHN){1|C<3>,1|H<1>}	N(CC[5]H)(CCHH)(H)	123.3970	0.000	1	123.3970	0.000	1	123.9111	0.876	8	123.8772	0.777	9	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:4:1:	C[5]-3:N-3:H-1:	C[5]-3:N[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5]N[5])(NCH)(H)	C[5](C[5]C[5]O)(N[5]C[5]C)(CHN)	N(CC[5]H)(CC3)(H)	C(C[5]C[5]N[5])(NCH)(H)	C[5](C[5]C[5]O)(N[5]C[5]C)(CHN){4|H<1>}	N(CC[5]H)(CC3)(H)	123.6060	0.000	1	123.6060	0.000	1	123.6060	0.000	1	123.8772	0.777	9	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:4:4:	C[5]-3:N-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-4:C-4:	C(C[5]C[5,6a]C[5])(NCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]Cl)(CHN)	N(CC[5]H)(CH3)2	C(C[5]C[5,6a]C[5])(NCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]Cl)(CHN){1|H<1>,3|C<3>}	N(CC[5]H)(CH3)2	131.4840	0.352	2	131.4840	0.124	2	132.0880	0.927	4	131.6162	2.374	6	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:4:4:	C[5]-3:N-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-4:C-4:	C(C[5]C[5,6a]C[5])(NCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]Pd)(CHN)	N(CC[5]H)(CH3)2	C(C[5]C[5,6a]C[5])(NCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]Pd)(CHN){1|H<1>,3|C<3>}	N(CC[5]H)(CH3)2	132.6920	1.095	2	132.6920	1.198	2	132.0880	0.927	4	131.6162	2.374	6	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:4:4:	C[5]-3:N-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:C-4:	C(C[5]C[5]2)(NCC)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CHN)	N(CC[5]H)(CH3)2	C(C[5]C[5]2)(NCC)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CHN){4|C<3>}	N(CC[5]H)(CH3)2	128.8810	0.000	1	128.8810	0.000	1	130.6725	6.419	2	131.6162	2.374	6	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	3:4:4:	C[5]-3:N-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:C-4:	C(C[5]C[5]2)(NCC)(H)	C[5](C[5]N[5]O)2(CHN)	N(CC[5]H)(CH3)2	C(C[5]C[5]2)(NCC)(H)	C[5](C[5]N[5]O)2(CHN){2|C<3>}	N(CC[5]H)(CH3)2	132.4640	0.000	1	132.4640	0.000	1	130.6725	6.419	2	131.6162	2.374	6	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	4:3:1:	C[5]-3:N-3:H-1:	C[5,6a]-3:C[5,6a]-3:C-3:	S-4:C-3:H-1:	C(C[5]C[5,6a]2)(NHS)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CHN)	N(SC[6a]OO)(CC[5]H)(H)	C(C[5]C[5,6a]2)(NHS)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CHN){2|H<1>,4|C<3>}	N(SC[6a]OO)(CC[5]H)(H)	127.0280	0.000	1	127.0280	0.000	1	127.0280	0.000	1	119.4863	43.671	3	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	4:3:1:	C[5]-3:N-3:O-1:	C[5]-3:C[5]-3:C-3:	C-4:C-3:H-1:	C(C[5]C[5]2)(NCH)(O)	C[5](C[5]C[5]O)(C[5]N[5]C)(CNO)	N(CC[6a]HH)(CC[5]O)(H)	C(C[5]C[5]2)(NCH)(O)	C[5](C[5]C[5]O)(C[5]N[5]C)(CNO){1|C<3>,2|C<4>}	N(CC[6a]HH)(CC[5]O)(H)	114.7090	0.000	1	114.7090	0.000	1	114.7090	0.000	1	119.4863	43.671	3	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	3:3:3:	4:3:1:	C[5]-3:N-3:O-1:	C[5]-3:C[5]-3:C-3:	C[3x6]-4:C-3:H-1:	C(C[5]C[5]2)(NC[3x6]H)(O)	C[5](C[5]C[5,5]O)(C[5]N[5,5]O)(CNO)	N(C[3x6]C[6,6]3)(CC[5]O)(H)	C(C[5]C[5]2)(NC[3x6]H)(O)	C[5](C[5]C[5,5]O)(C[5]N[5,5]O)(CNO){1|H<1>,2|C<4>}	N(C[3x6]C[6,6]3)(CC[5]O)(H)	116.7220	0.000	1	116.7220	0.000	1	116.7220	0.000	1	119.4863	43.671	3	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	4:2:3:	3:4:1:	C[5]-3:N-3:O-1:	C[5]-4:N[5]-2:C-3:	C-3:C-4:H-1:	C(C[5]C[5]N[5])(NCH)(O)	C[5](C[5]C[5]HH)(N[5]O[5])(CNO)	N(CC[5]O)(CH3)(H)	C(C[5]C[5]N[5])(NCH)(O)	C[5](C[5]C[5]HH)(N[5]O[5])(CNO){1|C<3>,1|C<4>}	N(CC[5]O)(CH3)(H)	116.7010	0.000	1	116.7010	0.000	1	116.7010	0.000	1	116.7010	0.000	1	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	4:3:3:	3:3:1:	C[5]-3:N-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(C[5]O[5]C)(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(C[5]O[5]C)(CNO){2|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	116.4000	0.000	1	116.4000	0.000	1	116.4000	0.000	1	115.5490	1.448	2	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	4:3:3:	3:3:1:	C[5]-3:N-3:O-1:	P[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]P[5])(NC[6a]H)(O)	C[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]C[6a])(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]P[5])(NC[6a]H)(O)	C[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]C[6a])(CNO){6|C<3>}	N(C[6a]C[6a]2)(CC[5]O)(H)	114.6980	0.000	1	114.6980	0.000	1	114.6980	0.000	1	115.5490	1.448	2	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	4:3:3:	3:3:4:	C[5]-3:N-3:H-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:C-4:	C(C[5]C[5]2)(NC[6a]C)(H)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CHN)	N(C[6a]C[6a]2)(CC[5]H)(CH3)	C(C[5]C[5]2)(NC[6a]C)(H)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CHN){1|H<1>,3|C<4>}	N(C[6a]C[6a]2)(CC[5]H)(CH3)	131.9150	0.000	1	131.9150	0.000	1	131.9150	0.000	1	131.9150	0.000	1	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	4:3:3:	3:4:1:	C[5]-3:N-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5]2)(NCH)(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(CNO)	N(CC[5]O)(CCHH)(H)	C(C[5]C[5]2)(NCH)(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(CNO){1|O<1>,2|C<4>}	N(CC[5]O)(CCHH)(H)	116.1230	0.000	1	116.1230	0.000	1	116.1230	0.000	1	116.1230	0.000	1	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	4:3:3:	3:4:3:	C[5]-3:N-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C-4:C-3:	C(C[5]C[5]2)(NC[6a]C)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CNO)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[5]O)	C(C[5]C[5]2)(NC[6a]C)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CNO){2|C<4>,2|H<1>}	N(C[6a]C[6a]2)(CC[6a]HH)(CC[5]O)	116.7340	0.000	1	116.7340	0.000	1	116.7340	0.000	1	116.7340	0.000	1	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	4:3:3:	3:4:4:	C[5]-3:N-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:C-4:	C(C[5]C[5]2)(NCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]Pt)(CHN)	N(CC[5]H)(CH3)2	C(C[5]C[5]2)(NCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]Pt)(CHN){1|C<3>,2|H<1>}	N(CC[5]H)(CH3)2	130.8550	1.754	2	130.8550	3.075	2	130.9997	1.600	3	124.2826	40.132	7	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	4:3:3:	3:4:4:	C[5]-3:N-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:C-4:	C(C[5]C[5]2)(NCC)(H)	C[5](C[5]C[5]HH)(C[5]N[5]Pd)(CHN)	N(CC[5]H)(CH3)2	C(C[5]C[5]2)(NCC)(H)	C[5](C[5]C[5]HH)(C[5]N[5]Pd)(CHN){1|C<4>,2|H<1>}	N(CC[5]H)(CH3)2	131.2890	0.000	1	131.2890	0.000	1	130.9997	1.600	3	124.2826	40.132	7	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	4:3:3:	3:4:4:	C[5]-3:N-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:C-4:	C(C[5]C[5]2)(NCC)(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(CNO)	N(CC[5]O)(CCHH)(CH3)	C(C[5]C[5]2)(NCC)(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(CNO){1|O<1>,2|C<4>}	N(CC[5]O)(CCHH)(CH3)	118.8690	0.247	2	118.8690	0.061	2	119.2447	0.238	4	124.2826	40.132	7	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	4:3:3:	3:4:4:	C[5]-3:N-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:C-4:	C(C[5]C[5]2)(NCC)(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(CNO)	N(CC[5]O)(CHHS)(CH3)	C(C[5]C[5]2)(NCC)(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(CNO){1|O<1>,2|C<4>}	N(CC[5]O)(CHHS)(CH3)	119.6205	0.299	2	119.6205	0.089	2	119.2447	0.238	4	124.2826	40.132	7	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	4:3:3:	4:3:1:	C[5]-3:N-3:H-1:	C[5]-4:C[5]-3:C-3:	C-4:C-3:H-1:	C(C[5]C[5]2)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CHN)	N(CC[6a]HH)(CC[5]H)(H)	C(C[5]C[5]2)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CHN){4|H<1>}	N(CC[6a]HH)(CC[5]H)(H)	125.7920	0.000	1	125.7920	0.000	1	125.7920	0.000	1	121.8395	31.245	2	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	4:3:3:	4:3:1:	C[5]-3:N-3:O-1:	C[5,6]-4:C[5]-3:C-3:	C[6]-4:C-3:H-1:	C(C[5]C[5,6]C[5])(NC[6]H)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CNO)	N(C[6]C[6]2H)(CC[5]O)(H)	C(C[5]C[5,6]C[5])(NC[6]H)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CNO){2|C<4>,5|H<1>}	N(C[6]C[6]2H)(CC[5]O)(H)	117.8870	0.000	1	117.8870	0.000	1	117.8870	0.000	1	121.8395	31.245	2	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	4:3:3:	4:3:4:	C[5]-3:N-3:H-1:	C[5]-4:C[5]-3:C-3:	S-4:C-3:C-4:	C(C[5]C[5]2)(NCS)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHN)	N(SC[6a]OO)(CC[5]H)(CCHH)	C(C[5]C[5]2)(NCS)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHN){1|C<4>,1|O<1>}	N(SC[6a]OO)(CC[5]H)(CCHH)	128.4930	0.000	1	128.4930	0.000	1	128.4930	0.000	1	128.4930	0.000	1	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	4:4:3:	3:4:3:	C[5]-3:N-3:H-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:S-4:C-3:	C(C[5]C[5]2)(NC[6a]S)(H)	C[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH)(CHN)	N(C[6a]C[6a]2)(SC[6]OO)(CC[5]H)	C(C[5]C[5]2)(NC[6a]S)(H)	C[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH)(CHN){4|C<3>}	N(C[6a]C[6a]2)(SC[6]OO)(CC[5]H)	129.2930	0.000	1	129.2930	0.000	1	129.0678	1.563	5	129.0678	1.563	5	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	4:4:3:	3:4:3:	C[5]-3:N-3:H-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:S-4:C-3:	C(C[5]C[5]2)(NC[6a]S)(H)	C[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH)(CHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[5]H)	C(C[5]C[5]2)(NC[6a]S)(H)	C[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH)(CHN){4|C<3>}	N(C[6a]C[6a]2)(SC[6a]OO)(CC[5]H)	129.0115	1.436	4	129.0115	2.063	4	129.0678	1.563	5	129.0678	1.563	5	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	4:4:3:	4:3:4:	C[5]-3:N-3:H-1:	C[5]-4:C[5]-4:C-3:	S-4:C-3:C-4:	C(C[5]C[5]2)(NCS)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHN)	N(SC[6a]OO)(CC[5]H)(CCCH)	C(C[5]C[5]2)(NCS)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHN){1|S<4>,2|H<1>}	N(SC[6a]OO)(CC[5]H)(CCCH)	123.1750	0.000	1	123.1750	0.000	1	123.1750	0.000	1	123.1750	0.000	1	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:1:	4:4:3:	4:4:3:	C[5]-3:N-3:H-1:	C[5]-4:C[5]-4:C-3:	C-4:S-4:C-3:	C(C[5]C[5]2)(NCS)(H)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(CHN)	N(CC[6a]HH)(SC[6a]OO)(CC[5]H)	C(C[5]C[5]2)(NCS)(H)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(CHN){3|C<3>}	N(CC[6a]HH)(SC[6a]OO)(CC[5]H)	127.9820	0.000	1	127.9820	0.000	1	127.9820	0.000	1	127.9820	0.000	1	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:2:	3:2:3:	3:1:1:	C[5]-3:N-3:N-2:	C[5]-3:N[5]-2:C-3:	C-3:H-1:H-1:	C(C[5]C[5]N[5])(NHH)(NO)	C[5](C[5]N[5]C)(N[5]O[5])(CNN)	N(CC[5]N)(H)2	C(C[5]C[5]N[5])(NHH)(NO)	C[5](C[5]N[5]C)(N[5]O[5])(CNN){1|O<1>}	N(CC[5]N)(H)2	117.8400	0.000	1	117.8400	0.000	1	117.8400	0.000	1	118.3290	0.478	2	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:2:	3:2:3:	3:1:1:	C[5]-3:N-3:N-2:	N[5]-3:S[5]-2:C-3:	C-3:O-1:O-1:	C(C[5]N[5]S[5])(NOO)(NN)	C[5](N[5]C[5]H)(S[5]C[5])(CNN)	N(CC[5]N)(O)2	C(C[5]N[5]S[5])(NOO)(NN)	C[5](N[5]C[5]H)(S[5]C[5])(CNN){4|H<1>}	N(CC[5]N)(O)2	118.8180	0.000	1	118.8180	0.000	1	118.8180	0.000	1	118.3290	0.478	2	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:2:	3:2:3:	4:3:1:	C[5]-3:N-3:O-2:	N[5]-3:O[5]-2:C-3:	C[6]-4:C-3:H-1:	C(C[5]N[5]O[5])(NC[6]H)(OPd)	C[5](N[5]C[5]Pd)(O[5]C[5])(CNO)	N(C[6]C[6]2H)(CC[5]O)(H)	C(C[5]N[5]O[5])(NC[6]H)(OPd)	C[5](N[5]C[5]Pd)(O[5]C[5])(CNO){1|C<4>,3|H<1>}	N(C[6]C[6]2H)(CC[5]O)(H)	120.4720	1.741	2	120.4720	3.031	2	120.4720	3.031	2	120.4720	3.031	2	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:2:	3:3:3:	3:1:1:	C[5]-3:N-3:N-2:	C[5]-3:N[5]-3:C-3:	C-3:H-1:H-1:	C(C[5]C[5]N[5])(NHH)(NO)	C[5](C[5]N[5]C)(N[5]O[5]O)(CNN)	N(CC[5]N)(H)2	C(C[5]C[5]N[5])(NHH)(NO)	C[5](C[5]N[5]C)(N[5]O[5]O)(CNN)	N(CC[5]N)(H)2	118.4460	0.000	1	118.4460	0.000	1	118.4460	0.000	1	118.1047	2.859	4	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:2:	3:3:3:	3:1:1:	C[5]-3:N-3:N-2:	N[5]-3:N[5]-3:C-3:	C-3:O-1:O-1:	C(C[5]N[5]2)(NOO)(NN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CNN)	N(CC[5]N)(O)2	C(C[5]N[5]2)(NOO)(NN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CNN){4|H<1>}	N(CC[5]N)(O)2	117.5870	2.728	2	117.5870	7.442	2	117.5870	7.442	2	118.1047	2.859	4	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:2:	3:3:3:	3:1:1:	C[5]-3:N-3:O-2:	C[5]-3:N[5]-3:C-3:	C-3:H-1:H-1:	C(C[5]C[5]N[5])(NHH)(OBi)	C[5](C[5]N[5]N)(N[5]C[5]H)(CNO)	N(CC[5]O)(H)2	C(C[5]C[5]N[5])(NHH)(OBi)	C[5](C[5]N[5]N)(N[5]C[5]H)(CNO){2|H<1>}	N(CC[5]O)(H)2	118.7990	0.000	1	118.7990	0.000	1	118.7990	0.000	1	118.1047	2.859	4	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:2:	3:3:3:	3:3:1:	C[5]-3:N-3:O-2:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(NC[6a]H)(OH)	C[5](C[5]C[5,6a]O)2(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]2)(NC[6a]H)(OH)	C[5](C[5]C[5,6a]O)2(CNO){2|C<3>}	N(C[6a]C[6a]2)(CC[5]O)(H)	122.6070	1.235	2	122.6070	1.524	2	122.6070	1.524	2	118.0345	4.647	14	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:2:	3:3:3:	3:3:1:	C[5]-3:N-3:O-2:	N[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5])(NC[6a]H)(OCo)	C[5](N[5]C[5]Co)(C[5]N[5]H)(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5])(NC[6a]H)(OCo)	C[5](N[5]C[5]Co)(C[5]N[5]H)(CNO){2|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	117.1363	1.053	9	117.1363	1.109	9	117.2724	0.918	12	118.0345	4.647	14	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:2:	3:3:3:	3:3:1:	C[5]-3:N-3:O-2:	N[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5])(NC[6a]H)(OCu)	C[5](N[5]C[5]Cu)(C[5]N[5]C)(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5])(NC[6a]H)(OCu)	C[5](N[5]C[5]Cu)(C[5]N[5]C)(CNO){1|Cu<5>,1|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	117.6925	0.750	2	117.6925	0.563	2	117.2724	0.918	12	118.0345	4.647	14	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:2:	3:3:3:	3:3:1:	C[5]-3:N-3:O-2:	N[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5])(NC[6a]H)(OZn)	C[5](N[5]N[5]Zn)(C[5]C[5]H)(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5])(NC[6a]H)(OZn)	C[5](N[5]N[5]Zn)(C[5]C[5]H)(CNO){2|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	117.6570	0.000	1	117.6570	0.000	1	117.2724	0.918	12	118.0345	4.647	14	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:2:	3:3:3:	4:3:1:	C[5]-3:N-3:O-2:	C[5,6a]-3:N[5]-3:C-3:	C[6]-4:C-3:H-1:	C(C[5]C[5,6a]N[5])(NC[6]H)(OCo)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5]Co)(CNO)	N(C[6]C[6]2H)(CC[5]O)(H)	C(C[5]C[5,6a]N[5])(NC[6]H)(OCo)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5]Co)(CNO){1|C<4>,1|H<1>,2|C<3>}	N(C[6]C[6]2H)(CC[5]O)(H)	119.6900	0.000	1	119.6900	0.000	1	119.6900	0.000	1	118.7788	1.692	6	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:2:	3:3:3:	4:3:1:	C[5]-3:N-3:O-2:	C[5]-3:C[5]-3:C-3:	C-4:C-3:H-1:	C(C[5]C[5]2)(NCH)(OH)	C[5](C[5]C[5]C)2(CNO)	N(CC[6a]CH)(CC[5]O)(H)	C(C[5]C[5]2)(NCH)(OH)	C[5](C[5]C[5]C)2(CNO){2|C<3>}	N(CC[6a]CH)(CC[5]O)(H)	120.7070	0.000	1	120.7070	0.000	1	118.5966	1.866	5	118.7788	1.692	6	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:2:	3:3:3:	4:3:1:	C[5]-3:N-3:O-2:	C[5]-3:C[5]-3:C-3:	C-4:C-3:H-1:	C(C[5]C[5]2)(NCH)(ORu)	C[5](C[5]C[5,6a]O)2(CNO)	N(CC[6a]HH)(CC[5]O)(H)	C(C[5]C[5]2)(NCH)(ORu)	C[5](C[5]C[5,6a]O)2(CNO){2|C<3>}	N(CC[6a]HH)(CC[5]O)(H)	118.0690	0.795	4	118.0690	0.632	4	118.5966	1.866	5	118.7788	1.692	6	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	2:2:3:	3:1:1:	C[5]-3:C-3:N-3:	N[5]-2:N[5]-2:C-3:	C-3:O-1:O-1:	C(C[5]N[5]2)(CNN)(NOO)	C[5](N[5]N[5])2(CCN)	N(CC[5]C)(O)2	C(C[5]N[5]2)(CNN)(NOO)	C[5](N[5]N[5])2(CCN)	N(CC[5]C)(O)2	118.7668	0.330	5	118.7668	0.109	5	118.7668	0.109	5	118.6007	0.640	10	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	2:2:3:	3:1:1:	C[5]-3:N-3:N-3:	N[5]-2:N[5]-2:C-3:	C-3:O-1:O-1:	C(C[5]N[5]2)(NOO)2	C[5](N[5]N[5])2(CNN)	N(CC[5]N)(O)2	C(C[5]N[5]2)(NOO)2	C[5](N[5]N[5])2(CNN)	N(CC[5]N)(O)2	119.4160	0.000	1	119.4160	0.000	1	119.4160	0.000	1	118.6007	0.640	10	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	2:2:3:	3:1:1:	C[5]-3:N-3:N-3:	N[5]-2:O[5]-2:C-3:	C-3:O-1:O-1:	C(C[5]N[5]O[5])(NOO)2	C[5](N[5]N[5])(O[5]C[5])(CNN)	N(CC[5]N)(O)2	C(C[5]N[5]O[5])(NOO)2	C[5](N[5]N[5])(O[5]C[5])(CNN){2|N<3>}	N(CC[5]N)(O)2	118.1893	1.132	4	118.1893	1.283	4	118.1893	1.283	4	118.6007	0.640	10	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:2:3:	3:1:1:	C[5]-3:C[5]-3:N-3:	C[5]-3:N[5]-2:C-3:	C-3:O-1:O-1:	C(C[5]C[5]N[5])2(NOO)	C[5](C[5]C[5]C)(N[5]C[5])(CC[5]N)	N(CC[5]2)(O)2	C(C[5]C[5]N[5])2(NOO)	C[5](C[5]C[5]C)(N[5]C[5])(CC[5]N){1|C<3>,1|C<4>}	N(CC[5]2)(O)2	114.5645	1.368	2	114.5645	1.872	2	114.5645	1.872	2	117.1600	5.665	20	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:2:3:	3:1:1:	C[5]-3:C[6a]-3:N-3:	C[5]-3:N[5]-2:C-3:	C-3:H-1:H-1:	C(C[5]C[5]N[5])(C[6a]C[6a]2)(NHH)	C[5](C[5]N[5]O)(N[5]C[5])(CC[6a]N)	N(CC[6a]C[5])(H)2	C(C[5]C[5]N[5])(C[6a]C[6a]2)(NHH)	C[5](C[5]N[5]O)(N[5]C[5])(CC[6a]N){1|C<3>,1|H<1>}	N(CC[6a]C[5])(H)2	119.3080	0.495	2	119.3080	0.245	2	119.3080	0.245	2	117.1600	5.665	20	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:2:3:	3:1:1:	C[5]-3:N-3:N-3:	C[5]-3:N[5]-2:C-3:	C-3:O-1:O-1:	C(C[5]C[5]N[5])(NOO)2	C[5](C[5]C[5]N[5])(N[5]O[5])(CNN)	N(CC[5]N)(O)2	C(C[5]C[5]N[5])(NOO)2	C[5](C[5]C[5]N[5])(N[5]O[5])(CNN){1|O<1>,2|N<2>}	N(CC[5]N)(O)2	119.0300	3.940	2	119.0300	15.524	2	119.0300	15.524	2	117.1600	5.665	20	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:2:3:	3:1:1:	C[5]-3:N-3:N-3:	N[5]-3:N[5]-2:C-3:	C-3:O-1:O-1:	C(C[5]N[5]2)(NOO)2	C[5](N[5]C[5]H)(N[5]N[5])(CNN)	N(CC[5]N)(O)2	C(C[5]N[5]2)(NOO)2	C[5](N[5]C[5]H)(N[5]N[5])(CNN){1|C<3>,1|H<1>}	N(CC[5]N)(O)2	118.3595	1.505	8	118.3595	2.266	8	118.3595	2.266	8	117.1600	5.665	20	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5]-3:N-3:	C[5]-3:N[5]-2:C-3:	C-3:O-1:O-1:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(NOO)	C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]N)	N(CC[5a]C[5])(O)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(NOO)	C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]N){1|C<3>,1|C<4>}	N(CC[5a]C[5])(O)2	115.0867	1.194	6	115.0867	1.426	6	115.0867	1.426	6	117.1600	5.665	20	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:2:3:	3:4:1:	C[5a]-3:C[5]-3:N-3:	C[5]-3:N[5]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(NCH)	C[5](C[5]N[5]O)(N[5]C[5])(CC[5a]N)	N(CC[5a]C[5])(CCHH)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(NCH)	C[5](C[5]N[5]O)(N[5]C[5])(CC[5a]N){1|C<4>,1|H<1>}	N(CC[5a]C[5])(CCHH)(H)	116.9890	0.000	1	116.9890	0.000	1	116.9890	0.000	1	116.9890	0.000	1	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:2:3:	3:4:4:	C[5]-3:C-3:N-3:	C[5,6a]-3:N[5]-2:C-3:	C-3:C-4:C-4:	C(C[5]C[5,6a]N[5])(CC[5]N)(NCC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5])(CCN)	N(CC[5]C)(CCHH)2	C(C[5]C[5,6a]N[5])(CC[5]N)(NCC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5])(CCN){1|H<1>,2|C<3>}	N(CC[5]C)(CCHH)2	128.4200	0.000	1	128.4200	0.000	1	128.4200	0.000	1	128.4200	0.000	1	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:1:1:	C[5]-3:C-3:N-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:O-1:O-1:	C(C[5]C[5,6a]C[5])(COO)(NOO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCN)	N(CC[5]C)(O)2	C(C[5]C[5,6a]C[5])(COO)(NOO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCN){1|C<4>,1|H<1>,2|C<3>}	N(CC[5]C)(O)2	119.1990	0.000	1	119.1990	0.000	1	119.1990	0.000	1	120.4323	0.950	19	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:1:1:	C[5]-3:C[6a]-3:N-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:H-1:H-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]N)	N(CC[6a]C[5])(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]N){1|H<1>,2|C<3>}	N(CC[6a]C[5])(H)2	121.3350	0.232	2	121.3350	0.054	2	121.3350	0.054	2	120.4323	0.950	19	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:1:1:	C[5]-3:N-3:N-3:	N[5]-3:N[5]-3:C-3:	C-3:O-1:O-1:	C(C[5]N[5]2)(NOO)2	C[5](N[5]C[5,6]H)2(CNN)	N(CC[5]N)(O)2	C(C[5]N[5]2)(NOO)2	C[5](N[5]C[5,6]H)2(CNN){2|H<1>,2|O<2>}	N(CC[5]N)(O)2	121.1315	0.811	2	121.1315	0.658	2	120.3966	0.925	16	120.4323	0.950	19	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:1:1:	C[5]-3:N-3:N-3:	N[5]-3:N[5]-3:C-3:	C-3:O-1:O-1:	C(C[5]N[5]2)(NOO)2	C[5](N[5]C[5]H)(N[5]N[5]H)(CNN)	N(CC[5]N)(O)2	C(C[5]N[5]2)(NOO)2	C[5](N[5]C[5]H)(N[5]N[5]H)(CNN){1|C<3>}	N(CC[5]N)(O)2	119.9409	0.886	10	119.9409	0.784	10	120.3966	0.925	16	120.4323	0.950	19	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:1:1:	C[5]-3:N-3:N-3:	N[5]-3:N[5]-3:C-3:	C-3:O-1:O-1:	C(C[5]N[5]2)(NOO)2	C[5](N[5]C[5]H)2(CNN)	N(CC[5]N)(O)2	C(C[5]N[5]2)(NOO)2	C[5](N[5]C[5]H)2(CNN){2|H<1>,2|O<2>}	N(CC[5]N)(O)2	121.1683	0.455	4	121.1683	0.207	4	120.3966	0.925	16	120.4323	0.950	19	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C-3:N-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(COO)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCN)	N(CC[5]C)(COO)(H)	C(C[5]C[5,6a]C[5])(COO)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCN){1|C<4>,1|H<1>,2|C<3>}	N(CC[5]C)(COO)(H)	120.2460	0.000	1	120.2460	0.000	1	120.2460	0.000	1	119.5659	6.532	40	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C[6a]-3:N-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CC[6a]N)	N(CC[6a]C[5])(CC[6a]O)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CC[6a]N){1|H<1>,5|C<3>}	N(CC[6a]C[5])(CC[6a]O)(H)	126.8130	0.000	1	126.8130	0.000	1	126.8130	0.000	1	119.5659	6.532	40	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C[6a]-3:N-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:N-3:H-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NHN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CC[6a]N)	N(CC[6a]C[5])(NCC)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NHN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CC[6a]N){2|C<3>,2|C<4>}	N(CC[6a]C[5])(NCC)(H)	124.9210	0.123	2	124.9210	0.015	2	124.9210	0.015	2	119.5659	6.532	40	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C[6a]-3:N-3:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NC[6a]H)	C[5](C[5,6a]C[5,6a]N[6a])(C[5]N[5]O)(CC[6a]N)	N(C[6a]C[6a]N[6a])(CC[6a]C[5])(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NC[6a]H)	C[5](C[5,6a]C[5,6a]N[6a])(C[5]N[5]O)(CC[6a]N){1|N<2>,2|C<3>}	N(C[6a]C[6a]N[6a])(CC[6a]C[5])(H)	118.5630	0.048	2	118.5630	0.002	2	118.5630	0.002	2	119.5659	6.532	40	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:3:1:	C[5]-3:N-3:C-3:	C[5,6a]-3:N[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5,6a]N[5])(NC[6a]H)(CPdN)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCN)	N(C[6a]C[6a]2)(CC[5]C)(H)	C(C[5]C[5,6a]N[5])(NC[6a]H)(CPdN)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCN){1|H<1>,1|O<1>,4|C<3>}	N(C[6a]C[6a]2)(CC[5]C)(H)	122.0120	0.000	1	122.0120	0.000	1	122.0120	0.000	1	119.5659	6.532	40	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5]-3:N-3:	C[5]-3:C[5]-3: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[5](C[5]N[5]C)(C[5]N[5]O)(CC[5a]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[5](C[5]N[5]C)(C[5]N[5]O)(CC[5a]N){1|C<3>}	N(C[6a]C[6a,6a]C[6a])(CC[5a]C[5])(H)	117.9920	0.000	1	117.9920	0.000	1	118.1780	0.069	2	119.5659	6.532	40	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5]-3:N-3:	C[5]-3:C[5]-3: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[5](C[5]N[5]C)(C[5]N[5]O)(CC[5a]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[5](C[5]N[5]C)(C[5]N[5]O)(CC[5a]N){1|C<3>}	N(C[6a]C[6a]2)(CC[5a]C[5])(H)	118.3640	0.000	1	118.3640	0.000	1	118.1780	0.069	2	119.5659	6.532	40	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C[5]-3:N-3:	C[5]-3:C[5]-3:C-3:	C-3:N-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(NHN)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]N)	N(CC[6a]C[5])(NCH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(NHN)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]N){1|C<3>}	N(CC[6a]C[5])(NCH)(H)	121.3395	6.126	2	121.3395	37.524	2	120.3690	21.588	3	119.5659	6.532	40	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C[5]-3:N-3:	C[5]-3:C[5]-3:C-3:	C-3:N-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(NHN)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]N)	N(CC[6a]C[5])(NC[6a]H)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(NHN)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]N){1|C<3>}	N(CC[6a]C[5])(NC[6a]H)(H)	118.4280	0.000	1	118.4280	0.000	1	120.3690	21.588	3	119.5659	6.532	40	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C[5]-3:N-3:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(NC[6a]H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[6a]N)	N(C[6a]C[6a]2)(CC[6a]C[5])(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(NC[6a]H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[6a]N){2|H<1>}	N(C[6a]C[6a]2)(CC[6a]C[5])(H)	121.6888	0.537	5	121.6888	0.288	5	118.8977	2.773	28	119.5659	6.532	40	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C[5]-3:N-3:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(NC[6a]H)	C[5](C[5]C[6a]C[5])(C[5]C[5]H)(CC[6a]N)	N(C[6a]C[6a]2)(CC[6a]C[5])(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(NC[6a]H)	C[5](C[5]C[6a]C[5])(C[5]C[5]H)(CC[6a]N){1|H<1>,3|C<3>}	N(C[6a]C[6a]2)(CC[6a]C[5])(H)	122.1860	0.000	1	122.1860	0.000	1	118.8977	2.773	28	119.5659	6.532	40	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C[5]-3:N-3:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(NC[6a]H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]N)	N(C[6a]C[6a,6a]C[6a])(CC[6a]C[5])(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(NC[6a]H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]N){1|C<3>}	N(C[6a]C[6a,6a]C[6a])(CC[6a]C[5])(H)	118.6015	0.357	2	118.6015	0.128	2	118.8977	2.773	28	119.5659	6.532	40	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C[5]-3:N-3:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(NC[6a]H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]N)	N(C[6a]C[6a]2)(CC[6a]C[5])(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(NC[6a]H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]N){1|C<3>}	N(C[6a]C[6a]2)(CC[6a]C[5])(H)	118.0651	0.718	20	118.0651	0.515	20	118.8977	2.773	28	119.5659	6.532	40	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:3:4:	C[5]-3:C[6a]-3:N-3:	N[5,6]-3:N[5]-3:C-3:	C[6a]-3:C-3:C-4:	C(C[5]N[5,6]N[5])(C[6a]C[6a]2)(NC[6a]C)	C[5](N[5,6]C[5,6]2)(N[5]C[6a]N[5])(CC[6a]N)	N(C[6a]C[6a]2)(CC[6a]C[5])(CH3)	C(C[5]N[5,6]N[5])(C[6a]C[6a]2)(NC[6a]C)	C[5](N[5,6]C[5,6]2)(N[5]C[6a]N[5])(CC[6a]N){1|H<1>,2|C<4>,3|C<3>}	N(C[6a]C[6a]2)(CC[6a]C[5])(CH3)	117.1510	0.000	1	117.1510	0.000	1	117.1510	0.000	1	116.6125	0.580	2	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:3:4:	C[5]-3:N-3:C-3:	N[5,6]-3:N[5]-3:C-3:	C[6a]-3:C-3:C-4:	C(C[5]N[5,6]N[5])(NC[6a]C)(CCH)	C[5](N[5,6]C[5,6]2)(N[5]C[6a]N[5])(CCN)	N(C[6a]C[6a]2)(CC[5]C)(CH3)	C(C[5]N[5,6]N[5])(NC[6a]C)(CCH)	C[5](N[5,6]C[5,6]2)(N[5]C[6a]N[5])(CCN){1|H<1>,2|C<4>,3|C<3>}	N(C[6a]C[6a]2)(CC[5]C)(CH3)	116.0740	0.000	1	116.0740	0.000	1	116.0740	0.000	1	116.6125	0.580	2	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:4:1:	C[5]-3:C[6a]-3:N-3:	C[5,6a]-3:C[5,6a]-3:C-3:	C-3:Si-4:H-1:	C(C[5]C[5,6a]2)(C[6a]C[6a]2)(NSiH)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]N)	N(CC[6a]C[5])(SiC3)(H)	C(C[5]C[5,6a]2)(C[6a]C[6a]2)(NSiH)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]N){2|H<1>,4|C<3>}	N(CC[6a]C[5])(SiC3)(H)	121.7280	0.000	1	121.7280	0.000	1	121.7280	0.000	1	119.2453	1.033	27	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:4:1:	C[5]-3:C[6a]-3:N-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]N)	N(CC[6a]C[5])(CC[6a]CH)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]N){2|C<3>,3|H<1>}	N(CC[6a]C[5])(CC[6a]CH)(H)	120.4017	0.930	3	120.4017	0.865	3	119.7277	1.389	6	119.2453	1.033	27	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:4:1:	C[5]-3:C[6a]-3:N-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NCH)	C[5](C[5,6a]C[5,6a]N[6a])(C[5]N[5]O)(CC[6a]N)	N(CC[6a]C[5])(CCHH)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NCH)	C[5](C[5,6a]C[5,6a]N[6a])(C[5]N[5]O)(CC[6a]N){1|N<2>,2|C<3>}	N(CC[6a]C[5])(CCHH)(H)	119.0537	1.116	3	119.0537	1.246	3	119.7277	1.389	6	119.2453	1.033	27	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5]-3:N-3:	C[5]-3:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(NCH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[5a]N)	N(CC[5a]C[5])(CCHH)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(NCH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[5a]N){1|C<3>}	N(CC[5a]C[5])(CCHH)(H)	119.1495	0.681	4	119.1495	0.464	4	119.1495	0.464	4	119.2453	1.033	27	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5]-3:N-3:	C[5]-3:N[5]-3:C-3:	C-3:S-4:H-1:	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5])(NHS)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[5a]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[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[5a]N){2|C<3>}	N(CC[5a]C[5])(SC[6a]OO)(H)	116.9760	0.000	1	116.9760	0.000	1	116.9760	0.000	1	119.2453	1.033	27	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:4:1:	C[6a]-3:C[5]-3:N-3:	C[5]-3:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(NCH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]N)	N(CC[6a]C[5])(CCCH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(NCH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]N){1|C<3>}	N(CC[6a]C[5])(CCCH)(H)	119.1880	0.708	6	119.1880	0.501	6	119.0636	0.377	15	119.2453	1.033	27	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:4:1:	C[6a]-3:C[5]-3:N-3:	C[5]-3:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(NCH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]N)	N(CC[6a]C[5])(CCHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(NCH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]N){1|C<3>}	N(CC[6a]C[5])(CCHH)(H)	119.0910	0.674	5	119.0910	0.455	5	119.0636	0.377	15	119.2453	1.033	27	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:4:1:	C[6a]-3:C[5]-3:N-3:	C[5]-3:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(NCH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]N)	N(CC[6a]C[5])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(NCH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]N){1|C<3>}	N(CC[6a]C[5])(CC[6a]HH)(H)	118.8427	0.467	4	118.8427	0.218	4	119.0636	0.377	15	119.2453	1.033	27	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	3:4:4:	C[5]-3:C[6a]-3:N-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:S-4:C-4:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NCS)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CC[6a]N)	N(CC[6a]C[5])(SC[6a]OO)(CH3)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NCS)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CC[6a]N){1|H<1>,5|C<3>}	N(CC[6a]C[5])(SC[6a]OO)(CH3)	123.1030	0.000	1	123.1030	0.000	1	123.1030	0.000	1	123.1030	0.000	1	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	4:3:1:	C[6a]-3:C[5]-3:N-3:	C[5]-3:C[5]-3:C-3:	C[3]-4:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(NC[3]H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]N)	N(C[3]C[3]2H)(CC[6a]C[5])(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(NC[3]H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]N){1|C<3>}	N(C[3]C[3]2H)(CC[6a]C[5])(H)	117.7200	0.000	1	117.7200	0.000	1	117.7200	0.000	1	117.7200	0.000	1	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	3:3:3:	4:4:3:	C[5]-3:C-3:N-3:	C[5]-3:C[5]-3:C-3:	C-4:S-4:C-3:	C(C[5]C[5]2)(CCH)(NCS)	C[5](C[5]C[5]H)(C[5]C[5]O)(CCN)	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	C(C[5]C[5]2)(CCH)(NCS)	C[5](C[5]C[5]H)(C[5]C[5]O)(CCN){4|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	115.1010	0.000	1	115.1010	0.000	1	115.1010	0.000	1	115.1010	0.000	1	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	4:2:3:	3:3:3:	C[5]-3:C[6a]-3:N-3:	C[5]-4:O[5]-2:C-3:	C-3:C-3:N-3:	C(C[5]C[5]O[5])(C[6a]C[6a]2)(NCN)	C[5](C[5]N[5]CC)(O[5]C[5])(CC[6a]N)	N(CC[6a]C[5])(COO)(NCH)	C(C[5]C[5]O[5])(C[6a]C[6a]2)(NCN)	C[5](C[5]N[5]CC)(O[5]C[5])(CC[6a]N){1|C<4>,1|O<1>}	N(CC[6a]C[5])(COO)(NCH)	119.6330	0.899	2	119.6330	0.809	2	119.6330	0.809	2	119.6330	0.809	2	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	4:2:3:	3:4:4:	C[5]-3:C[6a]-3:N-3:	C[5]-4:O[5]-2:C-3:	C-3:S-4:C-4:	C(C[5]C[5]O[5])(C[6a]C[6a]2)(NCS)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[6a]N)	N(CC[6a]C[5])(SC[6a]OO)(CH3)	C(C[5]C[5]O[5])(C[6a]C[6a]2)(NCS)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[6a]N){4|H<1>}	N(CC[6a]C[5])(SC[6a]OO)(CH3)	113.9140	0.000	1	113.9140	0.000	1	113.9140	0.000	1	113.9140	0.000	1	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:3:	4:3:3:	4:3:1:	C[5]-3:C-3:N-3:	C[5]-4:N[5]-3:C-3:	S-4:C-3:H-1:	C(C[5]C[5]N[5])(CC[6a]O)(NHS)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCN)	N(SC[6a]OO)(CC[5]C)(H)	C(C[5]C[5]N[5])(CC[6a]O)(NHS)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCN){2|C<3>}	N(SC[6a]OO)(CC[5]C)(H)	117.8470	0.477	2	117.8470	0.227	2	117.8470	0.227	2	117.8470	0.227	2	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:4:	3:3:3:	3:3:1:	C[5]-3:N-3:C-4:	C[5]-3:C[5]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5]C[5]2)(NC[5a]H)(CH3)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)	N(C[5a]C[5a]2)(CC[5]C)(H)	C(C[5]C[5]2)(NC[5a]H)(CH3)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN){1|C<3>}	N(C[5a]C[5a]2)(CC[5]C)(H)	116.4940	0.000	1	116.4940	0.000	1	116.4940	0.000	1	118.8924	19.031	7	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:4:	3:3:3:	3:3:1:	C[5]-3:N-3:C-4:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(NC[6a]H)(CCHH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)	N(C[6a]C[6a]2)(CC[5]C)(H)	C(C[5]C[5]2)(NC[6a]H)(CCHH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN){1|C<3>}	N(C[6a]C[6a]2)(CC[5]C)(H)	117.1750	0.557	2	117.4850	0.444	3	119.2922	21.496	6	118.8924	19.031	7	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:4:	3:3:3:	3:3:1:	C[5]-3:N-3:C-4:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(NC[6a]H)(CCHH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)	N(C[6a]C[6a]2)(CC[5]C)(H)	C(C[5]C[5]2)(NC[6a]H)(CCHH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN){1|C<4>}	N(C[6a]C[6a]2)(CC[5]C)(H)	118.1050	0.000	1	117.4850	0.444	3	119.2922	21.496	6	118.8924	19.031	7	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:4:	3:3:3:	3:3:1:	C[5]-3:N-3:C-4:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(NC[6a]H)(CF3)	C[5](C[5]C[5]H)2(CCN)	N(C[6a]C[6a]2)(CC[5]C)(H)	C(C[5]C[5]2)(NC[6a]H)(CF3)	C[5](C[5]C[5]H)2(CCN){1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(CC[5]C)(H)	128.6950	0.000	1	128.6950	0.000	1	119.2922	21.496	6	118.8924	19.031	7	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:4:	3:3:3:	3:3:1:	C[5]-3:N-3:C-4:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(NC[6a]H)(CH3)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)	N(C[6a]C[6a]2)(CC[5]C)(H)	C(C[5]C[5]2)(NC[6a]H)(CH3)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN){1|C<3>}	N(C[6a]C[6a]2)(CC[5]C)(H)	117.3015	0.674	2	117.3015	0.454	2	119.2922	21.496	6	118.8924	19.031	7	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:4:	4:3:3:	3:3:1:	C[5]-3:N-3:C-4:	C[5]-4:C[5]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5]C[5]2)(NC[5a]H)(CH3)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCN)	N(C[5a]C[5a]N[5a])(CC[5]C)(H)	C(C[5]C[5]2)(NC[5a]H)(CH3)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCN){2|H<1>}	N(C[5a]C[5a]N[5a])(CC[5]C)(H)	119.4695	0.125	2	119.4695	0.016	2	119.4695	0.016	2	119.4903	1.241	4	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:4:	4:3:3:	3:3:1:	C[5]-3:N-3:C-4:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(NC[6a]H)(CH3)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(CCN)	N(C[6a]C[6a]2)(CC[5]C)(H)	C(C[5]C[5]2)(NC[6a]H)(CH3)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(CCN){4|C<3>}	N(C[6a]C[6a]2)(CC[5]C)(H)	118.1500	0.000	1	118.1500	0.000	1	119.5110	3.705	2	119.4903	1.241	4	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:3:4:	4:3:3:	3:3:1:	C[5]-3:N-3:C-4:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(NC[6a]H)(CH3)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCN)	N(C[6a]C[6a]2)(CC[5]C)(H)	C(C[5]C[5]2)(NC[6a]H)(CH3)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCN){2|H<1>}	N(C[6a]C[6a]2)(CC[5]C)(H)	120.8720	0.000	1	120.8720	0.000	1	119.5110	3.705	2	119.4903	1.241	4	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:4:3:	3:3:3:	3:1:1:	C[5]-3:C-4:N-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:H-1:H-1:	C(C[5]C[5,6a]C[5])(CH3)(NHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCN)	N(CC[5]C)(H)2	C(C[5]C[5,6a]C[5])(CH3)(NHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCN){2|C<3>,2|H<1>}	N(CC[5]C)(H)2	120.6029	0.396	12	120.6029	0.157	12	120.6029	0.157	12	120.6029	0.157	12	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:4:3:	3:3:3:	3:3:1:	C[5]-3:C-4:N-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:N-3:H-1:	C(C[5]C[5,6a]C[5])(CH3)(NHN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCN)	N(CC[5]C)(NCC)(H)	C(C[5]C[5,6a]C[5])(CH3)(NHN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCN){2|C<3>,2|C<4>}	N(CC[5]C)(NCC)(H)	124.3587	0.318	3	124.3587	0.101	3	124.3587	0.101	3	120.6270	12.698	7	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:4:3:	3:3:3:	3:3:1:	C[5]-3:C-4:N-3:	C[5]-3:C[5]-3:C-3:	C-3:N-3:H-1:	C(C[5]C[5]2)(CCHH)(NHN)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)	N(CC[5]C)(NHS)(H)	C(C[5]C[5]2)(CCHH)(NHN)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN){1|C<3>}	N(CC[5]C)(NHS)(H)	117.0095	0.308	2	117.0095	0.095	2	117.6300	1.202	3	120.6270	12.698	7	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:4:3:	3:3:3:	3:3:1:	C[5]-3:C-4:N-3:	C[5]-3:C[5]-3:C-3:	C-3:N-3:H-1:	C(C[5]C[5]2)(CH3)(NHN)	C[5](C[5]C[5,6a]O)2(CCN)	N(CC[5]C)(NCH)(H)	C(C[5]C[5]2)(CH3)(NHN)	C[5](C[5]C[5,6a]O)2(CCN){2|C<3>}	N(CC[5]C)(NCH)(H)	118.8710	0.000	1	118.8710	0.000	1	117.6300	1.202	3	120.6270	12.698	7	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:4:3:	3:3:3:	3:3:1:	C[5]-3:C-4:N-3:	C[5]-3:C[5]-3:C-3:	N-3:C-3:H-1:	C(C[5]C[5]2)(CH3)(NHN)	C[5](C[5]C[5]O)(C[5]N[5]O)(CCN)	N(NC[6a]H)(CC[5]C)(H)	C(C[5]C[5]2)(CH3)(NHN)	C[5](C[5]C[5]O)(C[5]N[5]O)(CCN){1|C<4>,2|H<1>}	N(NC[6a]H)(CC[5]C)(H)	118.4230	0.000	1	118.4230	0.000	1	118.4230	0.000	1	120.6270	12.698	7	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:4:3:	3:3:3:	3:4:1:	C[5]-3:C-4:N-3:	C[5]-3:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5]2)(CH3)(NCH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)	N(CC[5]C)(CCCH)(H)	C(C[5]C[5]2)(CH3)(NCH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN){1|C<3>}	N(CC[5]C)(CCCH)(H)	118.6400	0.000	1	118.6400	0.000	1	118.3785	0.137	2	118.3785	0.137	2	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:4:3:	3:3:3:	3:4:1:	C[5]-3:C-4:N-3:	C[5]-3:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5]2)(CH3)(NCH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN)	N(CC[5]C)(CCHH)(H)	C(C[5]C[5]2)(CH3)(NCH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCN){1|C<4>}	N(CC[5]C)(CCHH)(H)	118.1170	0.000	1	118.1170	0.000	1	118.3785	0.137	2	118.3785	0.137	2	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:4:3:	3:3:3:	3:4:4:	C[5]-3:C-4:N-3:	C[5]-3:C[5]-3:C-3:	C-3:C-4:C-4:	C(C[5]C[5]2)(CH3)(NCC)	C[5](C[5]C[5]H)2(CCN)	N(CC[5]C)(CH3)2	C(C[5]C[5]2)(CH3)(NCC)	C[5](C[5]C[5]H)2(CCN){2|H<1>}	N(CC[5]C)(CH3)2	124.4900	0.000	1	124.4900	0.000	1	124.4900	0.000	1	124.4900	0.000	1	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:4:3:	4:3:3:	3:1:1:	C[5]-3:C-4:N-3:	C[5]-4:C[5]-3:C-3:	C-3:H-1:H-1:	C(C[5]C[5]2)(CH3)(NHH)	C[5](C[5]C[3,5]CH)(C[5]C[5]O)(CCN)	N(CC[5]C)(H)2	C(C[5]C[5]2)(CH3)(NHH)	C[5](C[5]C[3,5]CH)(C[5]C[5]O)(CCN){2|C<4>,2|H<1>}	N(CC[5]C)(H)2	120.0340	0.000	1	120.0340	0.000	1	120.0340	0.000	1	120.0340	0.000	1	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:4:3:	4:3:3:	3:3:1:	C[5]-3:C-4:N-3:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(CC[6a]HH)(NC[6a]H)	C[5](C[5]C[5]HO)(C[5]C[5]O)(CCN)	N(C[6a]C[6a]2)(CC[5]C)(H)	C(C[5]C[5]2)(CC[6a]HH)(NC[6a]H)	C[5](C[5]C[5]HO)(C[5]C[5]O)(CCN){2|H<1>}	N(C[6a]C[6a]2)(CC[5]C)(H)	119.4930	0.000	1	119.4930	0.000	1	120.6330	2.599	2	120.6330	2.599	2	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:4:3:	4:3:3:	3:3:1:	C[5]-3:C-4:N-3:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(CC[6a]HH)(NC[6a]H)	C[5](C[5]C[5]HO)(C[5]N[5]O)(CCN)	N(C[6a]C[6a]2)(CC[5]C)(H)	C(C[5]C[5]2)(CC[6a]HH)(NC[6a]H)	C[5](C[5]C[5]HO)(C[5]N[5]O)(CCN){1|C<4>,1|O<1>}	N(C[6a]C[6a]2)(CC[5]C)(H)	121.7730	0.000	1	121.7730	0.000	1	120.6330	2.599	2	120.6330	2.599	2	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:4:3:	4:3:3:	3:4:1:	C[5]-3:C-4:N-3:	C[5]-4:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5]2)(CCHH)(NCH)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCN)	N(CC[5]C)(CCHH)(H)	C(C[5]C[5]2)(CCHH)(NCH)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCN){2|H<1>}	N(CC[5]C)(CCHH)(H)	122.4840	0.000	1	122.4840	0.000	1	122.4840	0.000	1	122.4840	0.000	1	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:4:3:	4:3:3:	3:4:4:	C[5]-3:C-4:N-3:	C[5]-4:C[5]-3:C-3:	C-3:C-4:C-4:	C(C[5]C[5]2)(CH3)(NCC)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]H)(CCN)	N(CC[5]C)(CH3)2	C(C[5]C[5]2)(CH3)(NCC)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]H)(CCN){1|B<4>,1|C<3>,2|H<1>}	N(CC[5]C)(CH3)2	122.0750	1.522	2	122.0750	2.316	2	121.5734	0.849	5	121.5734	0.849	5	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP2	C	C[5]	N	3:4:3:	4:3:3:	3:4:4:	C[5]-3:C-4:N-3:	C[5]-4:C[5]-3:C-3:	C-3:C-4:C-4:	C(C[5]C[5]2)(CH3)(NCC)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCN)	N(CC[5]C)(CH3)2	C(C[5]C[5]2)(CH3)(NCC)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCN){2|H<1>}	N(CC[5]C)(CH3)2	121.2390	0.347	3	121.2390	0.120	3	121.5734	0.849	5	121.5734	0.849	5	119.9840	17.094	335	119.9694	17.067	345
930	818	956	0:SP2_SP2_SP3	C	C[5,6]	N	3:3:1:	4:3:3:	3:3:1:	C[5,6]-3:N-3:H-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6])(NC[6a]H)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CHN)	N(C[6a]C[6a,6a]C[6a])(CC[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6])(NC[6a]H)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CHN){2|H<1>,4|C<4>}	N(C[6a]C[6a,6a]C[6a])(CC[5,6]H)(H)	126.1360	0.000	1	126.1360	0.000	1	126.1360	0.000	1	126.1360	0.000	1	126.1360	0.000	1	121.5279	24.581	11
930	818	956	0:SP2_SP2_SP3	C	C[5]	N	3:3:1:	3:3:3:	3:4:4:	C[5]-3:N-3:H-1:	N[5]-3:N[5]-3:C-3:	C-3:C-4:C-4:	C(C[5]N[5]2)(NCC)(H)	C[5](N[5]C[6a]C[5])2(CHN)	N(CC[5]H)(CH3)2	C(C[5]N[5]2)(NCC)(H)	C[5](N[5]C[6a]C[5])2(CHN){2|H<1>,4|C<3>}	N(CC[5]H)(CH3)2	122.9790	0.000	1	122.9790	0.000	1	122.9790	0.000	1	122.9790	0.000	1	121.0671	24.717	10	121.5279	24.581	11
930	818	956	0:SP2_SP2_SP3	C	C[5]	N	3:3:2:	3:3:3:	3:1:1:	C[5]-3:N-3:C-2:	C[5,6a]-3:N[5]-3:C-3:	C-3:H-1:H-1:	C(C[5]C[5,6a]N[5])(NHH)(CN)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCN)	N(CC[5]C)(H)2	C(C[5]C[5,6a]N[5])(NHH)(CN)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCN){1|H<1>,1|O<1>,2|C<3>}	N(CC[5]C)(H)2	129.2345	1.224	2	129.2345	1.498	2	129.2345	1.498	2	129.2345	1.498	2	121.0671	24.717	10	121.5279	24.581	11
930	818	956	0:SP2_SP2_SP3	C	C[5]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C[5]-3:N-3:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(NC[6a]H)	C[5](C[5]C[6a]C[5])(C[5]C[5]H)(CC[6a]N)	N(C[6a]C[6a]2)(CC[6a]C[5])(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(NC[6a]H)	C[5](C[5]C[6a]C[5])(C[5]C[5]H)(CC[6a]N){1|H<1>,3|C<3>}	N(C[6a]C[6a]2)(CC[6a]C[5])(H)	121.5230	0.000	1	121.5230	0.000	1	121.5230	0.000	1	121.5230	0.000	1	121.0671	24.717	10	121.5279	24.581	11
930	818	956	0:SP2_SP2_SP3	C	C[5]	N	3:3:3:	3:3:3:	3:4:1:	C[5]-3:C[6a]-3:N-3:	C[5]-3:N[5]-3:C-3:	C-3:S-4:H-1:	C(C[5]C[5]N[5])(C[6a]C[6a]2)(NHS)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]N)	N(CC[6a]C[5])(SCOO)(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(NHS)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]N){2|C<3>}	N(CC[6a]C[5])(SCOO)(H)	116.7780	0.000	1	116.7780	0.000	1	116.7780	0.000	1	116.7780	0.000	1	121.0671	24.717	10	121.5279	24.581	11
930	818	956	0:SP2_SP2_SP3	C	C[5]	N	3:3:3:	3:3:3:	4:3:1:	C[5]-3:C-3:N-3:	C[5]-3:N[5]-3:C-3:	S-4:C-3:H-1:	C(C[5]C[5]N[5])(CC[6a]O)(NHS)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCN)	N(SC[6a]OO)(CC[5]C)(H)	C(C[5]C[5]N[5])(CC[6a]O)(NHS)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCN){2|C<3>}	N(SC[6a]OO)(CC[5]C)(H)	118.4170	0.000	1	118.4170	0.000	1	118.4170	0.000	1	118.4170	0.000	1	121.0671	24.717	10	121.5279	24.581	11
930	818	956	0:SP2_SP2_SP3	C	C[5]	N	3:3:3:	3:3:3:	4:4:3:	C[5]-3:C-3:N-3:	C[5]-3:C[5]-3:C-3:	C-4:S-4:C-3:	C(C[5]C[5]2)(CCH)(NCS)	C[5](C[5]C[5]H)(C[5]C[5]O)(CCN)	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	C(C[5]C[5]2)(CCH)(NCS)	C[5](C[5]C[5]H)(C[5]C[5]O)(CCN){4|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	114.2940	0.000	1	114.2940	0.000	1	114.2940	0.000	1	114.2940	0.000	1	121.0671	24.717	10	121.5279	24.581	11
930	818	956	0:SP2_SP2_SP3	C	C[5]	N	3:3:3:	4:3:3:	3:4:1:	C[6a]-3:C[5]-3:N-3:	C[5]-4:C[5]-3:C-3:	C-3:S-4:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(NHS)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]O)(CC[6a]N)	N(CC[6a]C[5])(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(NHS)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]O)(CC[6a]N){1|C<4>,2|H<1>,3|C<3>}	N(CC[6a]C[5])(SC[6a]OO)(H)	117.7530	0.000	1	117.7530	0.000	1	117.7530	0.000	1	117.7530	0.000	1	121.0671	24.717	10	121.5279	24.581	11
930	818	956	0:SP2_SP2_SP3	C	C[5]	N	3:3:3:	4:3:3:	4:3:1:	C[5]-3:C-3:N-3:	C[5]-4:C[5]-3:C-3:	S-4:C-3:H-1:	C(C[5]C[5]2)(COO)(NHS)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CCN)	N(SC[6a]OO)(CC[5]C)(H)	C(C[5]C[5]2)(COO)(NHS)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CCN){1|C<4>,1|H<1>,3|C<3>}	N(SC[6a]OO)(CC[5]C)(H)	120.2290	0.000	2	120.2290	0.000	2	120.2290	0.000	2	120.2290	0.000	2	121.0671	24.717	10	121.5279	24.581	11
930	818	957	0:SP2_SP1_SP2	C	C[5]	Si	3:2:1:	3:3:3:	3:4:	C[5]-3:Si-2:H-1:	N[5]-3:N[5]-3:C-3:	C-3:Si-4:	C(C[5]N[5]2)(SiSi)(H)	C[5](N[5]C[6a]C[5])2(CSiH)	Si(CC[5]H)(SiSi3)	C(C[5]N[5]2)(SiSi)(H)	C[5](N[5]C[6a]C[5])2(CSiH){2|C<4>,4|C<3>}	Si(CC[5]H)(SiSi3)	128.7430	0.000	1	128.7430	0.000	1	128.7430	0.000	1	128.7430	0.000	1	128.7430	0.000	1	128.7430	0.000	1
930	818	977	0:SP2_SP-NON_SP2	C	C[5]	S	3:1:1:	3:3:3:	3:	C[5]-3:S-1:S-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(S)2	C[5](N[5]C[5,6a]C)2(CSS)	S(CC[5]S)	C(C[5]N[5]2)(S)2	C[5](N[5]C[5,6a]C)2(CSS){2|C<3>}	S(CC[5]S)	114.7403	0.832	8	114.7403	0.692	8	114.7452	0.979	25	114.7452	0.979	25	117.8745	28.143	43	117.8745	28.143	43
930	818	977	0:SP2_SP-NON_SP2	C	C[5]	S	3:1:1:	3:3:3:	3:	C[5]-3:S-1:S-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(S)2	C[5](N[5]C[5]C)2(CSS)	S(CC[5]S)	C(C[5]N[5]2)(S)2	C[5](N[5]C[5]C)2(CSS){2|H<1>}	S(CC[5]S)	115.0345	1.152	8	114.9931	1.177	9	114.7452	0.979	25	114.7452	0.979	25	117.8745	28.143	43	117.8745	28.143	43
930	818	977	0:SP2_SP-NON_SP2	C	C[5]	S	3:1:1:	3:3:3:	3:	C[5]-3:S-1:S-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(S)2	C[5](N[5]C[5]C)2(CSS)	S(CC[5]S)	C(C[5]N[5]2)(S)2	C[5](N[5]C[5]C)2(CSS){4|H<1>}	S(CC[5]S)	114.6620	0.000	1	114.9931	1.177	9	114.7452	0.979	25	114.7452	0.979	25	117.8745	28.143	43	117.8745	28.143	43
930	818	977	0:SP2_SP-NON_SP2	C	C[5]	S	3:1:1:	3:3:3:	3:	C[5]-3:S-1:S-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(S)2	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(CSS)	S(CC[5]S)	C(C[5]N[5]2)(S)2	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(CSS){3|C<3>,3|H<1>}	S(CC[5]S)	114.4855	1.841	2	114.4855	3.388	2	114.7452	0.979	25	114.7452	0.979	25	117.8745	28.143	43	117.8745	28.143	43
930	818	977	0:SP2_SP-NON_SP2	C	C[5]	S	3:1:1:	3:3:3:	3:	C[5]-3:S-1:S-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(S)2	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CSS)	S(CC[5]S)	C(C[5]N[5]2)(S)2	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CSS){1|N<3>,4|C<3>}	S(CC[5]S)	114.4395	1.347	2	114.4395	1.815	2	114.7452	0.979	25	114.7452	0.979	25	117.8745	28.143	43	117.8745	28.143	43
930	818	977	0:SP2_SP-NON_SP2	C	C[5]	S	3:1:1:	3:3:3:	3:	C[5]-3:S-1:S-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(S)2	C[5](N[5]C[6a]C[5])2(CSS)	S(CC[5]S)	C(C[5]N[5]2)(S)2	C[5](N[5]C[6a]C[5])2(CSS){2|H<1>,4|C<3>}	S(CC[5]S)	114.4802	0.980	4	114.4802	0.961	4	114.7452	0.979	25	114.7452	0.979	25	117.8745	28.143	43	117.8745	28.143	43
930	818	977	0:SP2_SP-NON_SP2	C	C[5]	S	3:2:1:	3:3:3:	3:	C[5]-3:N-2:S-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(NC)(S)	C[5](N[5]C[5,6a]C)2(CNS)	S(CC[5]N)	C(C[5]N[5]2)(NC)(S)	C[5](N[5]C[5,6a]C)2(CNS){2|C<3>}	S(CC[5]N)	114.7340	0.000	1	114.7340	0.000	1	114.7204	0.148	5	114.7204	0.148	5	117.8745	28.143	43	117.8745	28.143	43
930	818	977	0:SP2_SP-NON_SP2	C	C[5]	S	3:2:1:	3:3:3:	3:	C[5]-3:N-2:S-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(NC[6a])(S)	C[5](N[5]C[5,6a]C)2(CNS)	S(CC[5]N)	C(C[5]N[5]2)(NC[6a])(S)	C[5](N[5]C[5,6a]C)2(CNS){2|C<3>}	S(CC[5]N)	115.0280	0.218	2	115.0280	0.047	2	114.7204	0.148	5	114.7204	0.148	5	117.8745	28.143	43	117.8745	28.143	43
930	818	977	0:SP2_SP-NON_SP2	C	C[5]	S	3:2:1:	3:3:3:	3:	C[5]-3:N-2:S-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(NC[6a])(S)	C[5](N[5]C[5]C)2(CNS)	S(CC[5]N)	C(C[5]N[5]2)(NC[6a])(S)	C[5](N[5]C[5]C)2(CNS){2|C<4>}	S(CC[5]N)	114.4060	0.396	2	114.4060	0.157	2	114.7204	0.148	5	114.7204	0.148	5	117.8745	28.143	43	117.8745	28.143	43
930	818	977	0:SP2_SP-NON_SP2	C	C[5]	S	3:2:1:	4:3:3:	3:	C[5]-3:O-2:S-1:	P[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]P[5])(OC)(S)	C[5](P[5]C[6a]C[5]W)(C[5]C[5]C)(COS)	S(CC[5]O)	C(C[5]C[5]P[5])(OC)(S)	C[5](P[5]C[6a]C[5]W)(C[5]C[5]C)(COS){1|C<4>,1|H<1>,2|C<3>}	S(CC[5]O)	128.3640	0.000	1	128.3640	0.000	1	128.3640	0.000	1	127.1294	0.555	9	117.8745	28.143	43	117.8745	28.143	43
930	818	977	0:SP2_SP-NON_SP2	C	C[5]	S	3:2:1:	4:3:3:	3:	C[5]-3:S-2:S-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(SC)(S)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS)	S(CC[5]S)	C(C[5]C[5]2)(SC)(S)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS){4|H<1>}	S(CC[5]S)	126.7002	0.365	4	126.7002	0.133	4	126.9751	0.389	8	127.1294	0.555	9	117.8745	28.143	43	117.8745	28.143	43
930	818	977	0:SP2_SP-NON_SP2	C	C[5]	S	3:2:1:	4:3:3:	3:	C[5]-3:S-2:S-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(SGa[4])(S)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS)	S(CC[5]S)	C(C[5]C[5]2)(SGa[4])(S)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS){4|H<1>}	S(CC[5]S)	126.9310	0.017	2	126.9310	0.000	2	126.9751	0.389	8	127.1294	0.555	9	117.8745	28.143	43	117.8745	28.143	43
930	818	977	0:SP2_SP-NON_SP2	C	C[5]	S	3:2:1:	4:3:3:	3:	C[5]-3:S-2:S-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(SS)(S)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS)	S(CC[5]S)	C(C[5]C[5]2)(SS)(S)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS){4|H<1>}	S(CC[5]S)	127.5690	1.146	2	127.5690	1.312	2	126.9751	0.389	8	127.1294	0.555	9	117.8745	28.143	43	117.8745	28.143	43
930	818	977	0:SP2_SP-NON_SP2	C	C[5]	S	3:3:1:	3:2:3:	3:	C[5]-3:N-3:S-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(NCH)(S)	C[5](C[5]S[5]H)(S[5]C[5])(CNS)	S(CC[5]N)	C(C[5]C[5]S[5])(NCH)(S)	C[5](C[5]S[5]H)(S[5]C[5])(CNS){1|C<3>}	S(CC[5]N)	119.8820	0.000	1	119.8820	0.000	1	119.8820	0.000	1	118.6575	2.999	2	117.8745	28.143	43	117.8745	28.143	43
930	818	977	0:SP2_SP-NON_SP2	C	C[5]	S	3:3:1:	3:2:3:	3:	C[5]-3:N[6]-3:S-1:	C[5]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(N[6]C[6]2)(S)	C[5](C[5]N[5]N)(N[5]N[5])(CN[6]S)	S(CC[5]N[6])	C(C[5]C[5]N[5])(N[6]C[6]2)(S)	C[5](C[5]N[5]N)(N[5]N[5])(CN[6]S)	S(CC[5]N[6])	117.4330	0.000	1	117.4330	0.000	1	117.4330	0.000	1	118.6575	2.999	2	117.8745	28.143	43	117.8745	28.143	43
930	818	977	0:SP2_SP-NON_SP2	C	C[5]	S	3:3:1:	3:3:3:	3:	C[5]-3:N[6]-3:S-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(N[6]C[6]2)(S)	C[5](C[5]C[5]C)(C[5]C[5]H)(CN[6]S)	S(CC[5]N[6])	C(C[5]C[5]2)(N[6]C[6]2)(S)	C[5](C[5]C[5]C)(C[5]C[5]H)(CN[6]S){2|C<3>}	S(CC[5]N[6])	117.8610	0.000	1	117.8610	0.000	1	117.8610	0.000	1	117.8610	0.000	1	117.8745	28.143	43	117.8745	28.143	43
930	818	977	0:SP2_SP-NON_SP2	C	C[5]	S	3:3:1:	4:3:3:	3:	C[5]-3:S-3:S-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(SGa[4]Cu)(S)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS)	S(CC[5]S)	C(C[5]C[5]2)(SGa[4]Cu)(S)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS){4|H<1>}	S(CC[5]S)	127.0300	0.000	1	127.0300	0.000	1	127.0300	0.000	1	127.0300	0.000	1	117.8745	28.143	43	117.8745	28.143	43
930	818	983	0:SP2_SP1_SP2	C	C[5,5]	C	3:2:2:	4:4:3:	3:1:	C[5,5]-3:C-2:C-2:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:N-1:	C(C[5,5]C[5,5,6]2)(CN)2	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CCC)	C(CC[5,5]C)(N)	C(C[5,5]C[5,5,6]2)(CN)2	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CCC){1|H<1>,5|C<3>}	C(CC[5,5]C)(N)	120.9150	0.537	2	120.9150	0.289	2	120.9150	0.289	2	120.9150	0.289	2	120.9150	0.289	2	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:1:	2:2:3:	3:2:	C[5]-3:C-2:H-1:	S[5]-2:S[5]-2:C-3:	C-3:C-2:	C(C[5]S[5]2)(CC)(H)	C[5](S[5]C[5])2(CCH)	C(CC[5]H)(CC[6a])	C(C[5]S[5]2)(CC)(H)	C[5](S[5]C[5])2(CCH){2|C<3>}	C(CC[5]H)(CC[6a])	121.4385	3.229	2	121.4385	10.429	2	121.4385	10.429	2	121.4385	10.429	2	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:1:	3:2:3:	3:1:	C[5]-3:C-2:Br-1:	C[5]-3:S[5]-2:C-3:	C-3:N-1:	C(C[5]C[5]S[5])(CN)(Br)	C[5](C[5]N[5]Cl)(S[5]S[5])(CBrC)	C(CC[5]Br)(N)	C(C[5]C[5]S[5])(CN)(Br)	C[5](C[5]N[5]Cl)(S[5]S[5])(CBrC)	C(CC[5]Br)(N)	127.5200	0.000	1	127.5200	0.000	1	127.5200	0.000	1	123.8465	26.989	2	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:1:	3:2:3:	3:1:	C[5]-3:C-2:H-1:	C[5]-3:S[5]-2:C-3:	C-3:N-1:	C(C[5]C[5]S[5])(CN)(H)	C[5](C[5]N[5]Cl)(S[5]S[5])(CCH)	C(CC[5]H)(N)	C(C[5]C[5]S[5])(CN)(H)	C[5](C[5]N[5]Cl)(S[5]S[5])(CCH)	C(CC[5]H)(N)	120.1730	0.000	1	120.1730	0.000	1	120.1730	0.000	1	123.8465	26.989	2	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:1:	3:3:3:	3:2:	C[5]-3:C-2:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-2:	C(C[5]C[5]2)(CC)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH)	C(CC[5]H)(CC[6a])	C(C[5]C[5]2)(CC)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH){1|C<4>,1|H<1>}	C(CC[5]H)(CC[6a])	123.9070	0.000	1	123.9070	0.000	1	123.9070	0.000	1	123.9070	0.000	1	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:1:	4:2:3:	3:2:	C[5]-3:C-2:H-1:	C[5]-4:O[5]-2:C-3:	C-3:C-2:	C(C[5]C[5]O[5])(CC)(H)	C[5](C[5]C[5]HO)(O[5]C[5,6])(CCH)	C(CC[5]H)(CC)	C(C[5]C[5]O[5])(CC)(H)	C[5](C[5]C[5]HO)(O[5]C[5,6])(CCH){1|C<4>,1|H<1>,2|O<2>}	C(CC[5]H)(CC)	123.3915	2.474	2	123.3915	6.122	2	123.3915	6.122	2	123.3915	6.122	2	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:1:	4:3:3:	3:2:	C[5]-3:C-2:Cl-1:	C[5]-4:N[5]-3:C-3:	C-3:C-2:	C(C[5]C[5]N[5])(CC)(Cl)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CClC)	C(CC[5]Cl)(CC[6a])	C(C[5]C[5]N[5])(CC)(Cl)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CClC){1|O<1>,2|H<1>}	C(CC[5]Cl)(CC[6a])	122.0895	1.401	2	122.0895	1.962	2	122.0895	1.962	2	123.5192	5.417	4	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:1:	4:3:3:	3:2:	C[5]-3:C-2:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-2:	C(C[5]C[5]2)(CC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)	C(CC[5]H)(CSi)	C(C[5]C[5]2)(CC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH){2|C<3>,2|H<1>}	C(CC[5]H)(CSi)	126.6970	0.000	1	126.6970	0.000	1	124.9490	6.111	2	123.5192	5.417	4	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:1:	4:3:3:	3:2:	C[5]-3:C-2:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-2:	C(C[5]C[5]2)(CC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCH)	C(CC[5]H)(CC[6a])	C(C[5]C[5]2)(CC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCH){1|C<3>,2|H<1>}	C(CC[5]H)(CC[6a])	123.2010	0.000	1	123.2010	0.000	1	124.9490	6.111	2	123.5192	5.417	4	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:1:	4:3:3:	3:3:	C[5]-3:C-2:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-3:	C(C[5]C[5]2)(CC)(H)	C[5](C[5]N[5]HH)(C[5]C[5]H)(CCH)	C(CC[5]H)(CHH)	C(C[5]C[5]2)(CC)(H)	C[5](C[5]N[5]HH)(C[5]C[5]H)(CCH){1|S<4>,2|H<1>}	C(CC[5]H)(CHH)	123.4400	0.000	1	123.4400	0.000	1	123.4400	0.000	1	123.4400	0.000	1	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:1:	4:4:3:	3:1:	C[5]-3:C-2:H-1:	C[5,6]-4:C[5]-4:C-3:	C-3:N-1:	C(C[5]C[5,6]C[5])(CN)(H)	C[5](C[5,6]C[6]2N[5])(C[5]C[5]CH)(CCH)	C(CC[5]H)(N)	C(C[5]C[5,6]C[5])(CN)(H)	C[5](C[5,6]C[6]2N[5])(C[5]C[5]CH)(CCH){1|S<4>,2|C<4>,6|H<1>}	C(CC[5]H)(N)	125.5360	0.000	1	125.5360	0.000	1	125.5360	0.000	1	125.5360	0.000	1	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:1:	4:4:3:	3:2:	C[5]-3:C-2:H-1:	C[5,6]-4:C[5]-4:C-3:	C-3:C-2:	C(C[5]C[5,6]C[5])(CC)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CCH)	C(CC[5]H)(CC[5a])	C(C[5]C[5,6]C[5])(CC)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CCH){1|C<4>,2|C<3>,2|H<1>}	C(CC[5]H)(CC[5a])	125.3560	0.000	1	125.3560	0.000	1	125.1490	0.086	2	125.1490	0.086	2	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:1:	4:4:3:	3:2:	C[5]-3:C-2:H-1:	C[5,6]-4:C[5]-4:C-3:	C-3:C-2:	C(C[5]C[5,6]C[5])(CC)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CCH)	C(CC[5]H)(CC[6a])	C(C[5]C[5,6]C[5])(CC)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CCH){1|C<4>,2|C<3>,2|H<1>}	C(CC[5]H)(CC[6a])	124.9420	0.000	1	124.9420	0.000	1	125.1490	0.086	2	125.1490	0.086	2	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	2:2:3:	3:2:	C[5]-3:C-2:C-2:	S[5]-2:S[5]-2:C-3:	C-3:C-2:	C(C[5]S[5]2)(CC)2	C[5](S[5]C[5])2(CCC)	C(CC[5]C)(CC[6a])	C(C[5]S[5]2)(CC)2	C[5](S[5]C[5])2(CCC){2|S<2>}	C(CC[5]C)(CC[6a])	120.1523	0.665	4	120.1523	0.442	4	120.1523	0.442	4	120.1523	0.442	4	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	2:3:3:	3:1:	C[5]-3:C-2:C-2:	O[5]-2:C[5]-3:C-3:	C-3:N-1:	C(C[5]C[5]O[5])(CN)2	C[5](O[5]C[5,6])(C[5]C[5]C)(CCC)	C(CC[5]C)(N)	C(C[5]C[5]O[5])(CN)2	C[5](O[5]C[5,6])(C[5]C[5]C)(CCC){1|C<3>,2|C<4>}	C(CC[5]C)(N)	120.6590	0.205	2	120.6590	0.042	2	120.6590	0.042	2	120.6590	0.042	2	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:2:3:	3:1:	C[5]-3:C-2:C-2:	C[5,6a]-3:N[5]-2:C-3:	C-3:N-1:	C(C[5]C[5,6a]N[5])(CN)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CCC)	C(CC[5]C)(N)	C(C[5]C[5,6a]N[5])(CN)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CCC){1|H<1>,3|C<3>}	C(CC[5]C)(N)	121.7640	2.128	2	121.7640	4.530	2	121.7640	4.530	2	121.6950	7.991	92	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:2:3:	3:1:	C[5]-3:C-2:C-2:	C[5]-3:O[5]-2:C-3:	C-3:N-1:	C(C[5]C[5]O[5])(CN)2	C[5](C[5]C[5]C)(O[5]C[5])(CCC)	C(CC[5]C)(N)	C(C[5]C[5]O[5])(CN)2	C[5](C[5]C[5]C)(O[5]C[5])(CCC){1|C<3>,1|O<1>}	C(CC[5]C)(N)	122.0692	3.154	14	121.4607	3.519	64	121.5574	5.171	72	121.6950	7.991	92	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:2:3:	3:1:	C[5]-3:C-2:C-2:	C[5]-3:O[5]-2:C-3:	C-3:N-1:	C(C[5]C[5]O[5])(CN)2	C[5](C[5]C[5]C)(O[5]C[5])(CCC)	C(CC[5]C)(N)	C(C[5]C[5]O[5])(CN)2	C[5](C[5]C[5]C)(O[5]C[5])(CCC){1|C<3>,2|C<4>}	C(CC[5]C)(N)	121.3592	1.364	44	121.4607	3.519	64	121.5574	5.171	72	121.6950	7.991	92	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:2:3:	3:1:	C[5]-3:C-2:C-2:	C[5]-3:O[5]-2:C-3:	C-3:N-1:	C(C[5]C[5]O[5])(CN)2	C[5](C[5]C[5]C)(O[5]C[5])(CCC)	C(CC[5]C)(N)	C(C[5]C[5]O[5])(CN)2	C[5](C[5]C[5]C)(O[5]C[5])(CCC){1|C<4>,2|C<3>}	C(CC[5]C)(N)	120.7855	0.892	6	121.4607	3.519	64	121.5574	5.171	72	121.6950	7.991	92	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:2:3:	3:1:	C[5]-3:C-2:C-2:	C[5]-3:O[5]-2:C-3:	C-3:N-1:	C(C[5]C[5]O[5])(CN)2	C[5](C[5]C[5]S)(O[5]C[5])(CCC)	C(CC[5]C)(N)	C(C[5]C[5]O[5])(CN)2	C[5](C[5]C[5]S)(O[5]C[5])(CCC){1|C<3>,2|C<4>}	C(CC[5]C)(N)	122.6052	4.982	6	122.3309	20.015	8	121.5574	5.171	72	121.6950	7.991	92	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:2:3:	3:1:	C[5]-3:C-2:C-2:	C[5]-3:O[5]-2:C-3:	C-3:N-1:	C(C[5]C[5]O[5])(CN)2	C[5](C[5]C[5]S)(O[5]C[5])(CCC)	C(CC[5]C)(N)	C(C[5]C[5]O[5])(CN)2	C[5](C[5]C[5]S)(O[5]C[5])(CCC){3|C<4>}	C(CC[5]C)(N)	121.5080	3.770	2	122.3309	20.015	8	121.5574	5.171	72	121.6950	7.991	92	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:2:3:	3:1:	C[5]-3:C-2:C-2:	N[5]-3:S[5]-2:C-3:	C-3:N-1:	C(C[5]N[5]S[5])(CN)2	C[5](N[5]C[5]C)(S[5]C[5])(CCC)	C(CC[5]C)(N)	C(C[5]N[5]S[5])(CN)2	C[5](N[5]C[5]C)(S[5]C[5])(CCC){1|C<3>,1|S<1>}	C(CC[5]C)(N)	122.6626	5.206	8	122.2286	20.766	14	122.2378	20.516	18	121.6950	7.991	92	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:2:3:	3:1:	C[5]-3:C-2:C-2:	N[5]-3:S[5]-2:C-3:	C-3:N-1:	C(C[5]N[5]S[5])(CN)2	C[5](N[5]C[5]C)(S[5]C[5])(CCC)	C(CC[5]C)(N)	C(C[5]N[5]S[5])(CN)2	C[5](N[5]C[5]C)(S[5]C[5])(CCC){2|S<2>}	C(CC[5]C)(N)	121.1115	4.218	2	122.2286	20.766	14	122.2378	20.516	18	121.6950	7.991	92	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:2:3:	3:1:	C[5]-3:C-2:C-2:	N[5]-3:S[5]-2:C-3:	C-3:N-1:	C(C[5]N[5]S[5])(CN)2	C[5](N[5]C[5]C)(S[5]C[5])(CCC)	C(CC[5]C)(N)	C(C[5]N[5]S[5])(CN)2	C[5](N[5]C[5]C)(S[5]C[5])(CCC){4|H<1>}	C(CC[5]C)(N)	121.9193	4.398	4	122.2286	20.766	14	122.2378	20.516	18	121.6950	7.991	92	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:2:3:	3:1:	C[5]-3:C-2:C-2:	N[5]-3:S[5]-2:C-3:	C-3:N-1:	C(C[5]N[5]S[5])(CN)2	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC)	C(CC[5]C)(N)	C(C[5]N[5]S[5])(CN)2	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC){1|O<1>,2|C<3>,2|H<1>}	C(CC[5]C)(N)	122.2700	5.125	4	122.2700	26.268	4	122.2378	20.516	18	121.6950	7.991	92	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:3:3:	3:1:	C[5]-3:C-2:C-2:	C[5,5a]-3:C[5,5a]-3:C-3:	C-3:N-1:	C(C[5]C[5,5a]2)(CN)2	C[5](C[5,5a]C[5,5a]C[5a])2(CCC)	C(CC[5]C)(N)	C(C[5]C[5,5a]2)(CN)2	C[5](C[5,5a]C[5,5a]C[5a])2(CCC){2|C<3>,2|H<1>,2|S<2>}	C(CC[5]C)(N)	121.7289	0.924	16	121.7289	0.853	16	121.6843	0.769	18	123.0836	3.481	155	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:3:3:	3:1:	C[5]-3:C-2:C-2:	C[5,5a]-3:C[5,5a]-3:C-3:	C-3:N-1:	C(C[5]C[5,5a]2)(CN)2	C[5](C[5,5a]C[5,5a]S[5a])2(CCC)	C(CC[5]C)(N)	C(C[5]C[5,5a]2)(CN)2	C[5](C[5,5a]C[5,5a]S[5a])2(CCC){4|C<3>}	C(CC[5]C)(N)	121.3275	0.015	2	121.3275	0.000	2	121.6843	0.769	18	123.0836	3.481	155	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:3:3:	3:1:	C[5]-3:C-2:C-2:	C[5,5a]-3:C[5,6a]-3:C-3:	C-3:N-1:	C(C[5]C[5,5a]C[5,6a])(CN)2	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(CCC)	C(CC[5]C)(N)	C(C[5]C[5,5a]C[5,6a])(CN)2	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(CCC){1|H<1>,4|C<3>}	C(CC[5]C)(N)	121.6615	3.304	2	121.6615	10.918	2	121.6615	10.918	2	123.0836	3.481	155	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:3:3:	3:1:	C[5]-3:C-2:C-2:	C[5,5a]-3:C[5]-3:C-3:	C-3:N-1:	C(C[5]C[5,5a]C[5])(CN)2	C[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]O)(CCC)	C(CC[5]C)(N)	C(C[5]C[5,5a]C[5])(CN)2	C[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]O)(CCC){1|C<4>,2|C<3>}	C(CC[5]C)(N)	121.4405	3.384	2	121.4405	11.448	2	121.4405	11.448	2	123.0836	3.481	155	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:3:3:	3:1:	C[5]-3:C-2:C-2:	C[5,6a]-3:C[5,6a]-3:C-3:	C-3:N-1:	C(C[5]C[5,6a]2)(CN)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCC)	C(CC[5]C)(N)	C(C[5]C[5,6a]2)(CN)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCC){1|C<4>,1|H<1>,4|C<3>}	C(CC[5]C)(N)	122.0640	0.871	2	123.7996	4.323	40	123.7996	4.323	40	123.0836	3.481	155	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:3:3:	3:1:	C[5]-3:C-2:C-2:	C[5,6a]-3:C[5,6a]-3:C-3:	C-3:N-1:	C(C[5]C[5,6a]2)(CN)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCC)	C(CC[5]C)(N)	C(C[5]C[5,6a]2)(CN)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCC){1|H<1>,1|N<2>,4|C<3>}	C(CC[5]C)(N)	126.4035	5.996	2	123.7996	4.323	40	123.7996	4.323	40	123.0836	3.481	155	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:3:3:	3:1:	C[5]-3:C-2:C-2:	C[5,6a]-3:C[5,6a]-3:C-3:	C-3:N-1:	C(C[5]C[5,6a]2)(CN)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCC)	C(CC[5]C)(N)	C(C[5]C[5,6a]2)(CN)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCC){1|H<1>,5|C<3>}	C(CC[5]C)(N)	124.4095	2.717	14	123.7996	4.323	40	123.7996	4.323	40	123.0836	3.481	155	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:3:3:	3:1:	C[5]-3:C-2:C-2:	C[5,6a]-3:C[5,6a]-3:C-3:	C-3:N-1:	C(C[5]C[5,6a]2)(CN)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCC)	C(CC[5]C)(N)	C(C[5]C[5,6a]2)(CN)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCC){2|H<1>,4|C<3>}	C(CC[5]C)(N)	123.3325	0.551	22	123.7996	4.323	40	123.7996	4.323	40	123.0836	3.481	155	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:3:3:	3:1:	C[5]-3:C-2:C-2:	C[5,6a]-3:C[5]-3:C-3:	C-3:N-1:	C(C[5]C[5,6a]C[5])(CN)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCC)	C(CC[5]C)(N)	C(C[5]C[5,6a]C[5])(CN)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCC){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]C)(N)	123.8069	0.848	36	123.6200	0.972	44	123.4106	1.243	63	123.0836	3.481	155	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:3:3:	3:1:	C[5]-3:C-2:C-2:	C[5,6a]-3:C[5]-3:C-3:	C-3:N-1:	C(C[5]C[5,6a]C[5])(CN)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCC)	C(CC[5]C)(N)	C(C[5]C[5,6a]C[5])(CN)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCC){1|H<1>,3|C<3>}	C(CC[5]C)(N)	122.7785	1.175	8	123.6200	0.972	44	123.4106	1.243	63	123.0836	3.481	155	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:3:3:	3:1:	C[5]-3:C-2:C-2:	C[5,6a]-3:C[5]-3:C-3:	C-3:N-1:	C(C[5]C[5,6a]C[5])(CN)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(CC[5]C)(N)	C(C[5]C[5,6a]C[5])(CN)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]C)(N)	122.6266	1.225	15	122.6266	1.501	15	123.4106	1.243	63	123.0836	3.481	155	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:3:3:	3:1:	C[5]-3:C-2:C-2:	C[5,6a]-3:C[5]-3:C-3:	C-3:N-1:	C(C[5]C[5,6a]C[5])(CN)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCC)	C(CC[5]C)(N)	C(C[5]C[5,6a]C[5])(CN)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCC){1|H<1>,2|C<3>,2|O<1>}	C(CC[5]C)(N)	124.0475	0.712	4	124.0475	0.508	4	123.4106	1.243	63	123.0836	3.481	155	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:3:3:	3:1:	C[5]-3:C-2:C-2:	C[5]-3:C[5]-3:C-3:	C-3:N-1:	C(C[5]C[5]2)(CN)2	C[5](C[5]C[5]C)(C[5]N[5]O)(CCC)	C(CC[5]C)(N)	C(C[5]C[5]2)(CN)2	C[5](C[5]C[5]C)(C[5]N[5]O)(CCC){1|H<1>,1|O<1>}	C(CC[5]C)(N)	122.2482	1.505	12	122.2482	2.264	12	122.6995	3.372	20	123.0836	3.481	155	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:3:3:	3:1:	C[5]-3:C-2:C-2:	C[5]-3:C[5]-3:C-3:	C-3:N-1:	C(C[5]C[5]2)(CN)2	C[5](C[5]C[5]C)2(CCC)	C(CC[5]C)(N)	C(C[5]C[5]2)(CN)2	C[5](C[5]C[5]C)2(CCC){2|C<3>}	C(CC[5]C)(N)	124.2820	0.033	2	123.0547	5.865	6	122.6995	3.372	20	123.0836	3.481	155	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:3:3:	3:1:	C[5]-3:C-2:C-2:	C[5]-3:C[5]-3:C-3:	C-3:N-1:	C(C[5]C[5]2)(CN)2	C[5](C[5]C[5]C)2(CCC)	C(CC[5]C)(N)	C(C[5]C[5]2)(CN)2	C[5](C[5]C[5]C)2(CCC){3|C<2>}	C(CC[5]C)(N)	122.4410	2.876	4	123.0547	5.865	6	122.6995	3.372	20	123.0836	3.481	155	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:3:3:	3:1:	C[5]-3:C-2:C-2:	C[5]-3:C[5]-3:C-3:	C-3:N-1:	C(C[5]C[5]2)(CN)2	C[5](C[5]C[6a]C[5])2(CCC)	C(CC[5]C)(N)	C(C[5]C[5]2)(CN)2	C[5](C[5]C[6a]C[5])2(CCC){6|C<3>}	C(CC[5]C)(N)	124.3415	1.115	2	124.3415	1.243	2	122.6995	3.372	20	123.0836	3.481	155	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:3:3:	3:1:	C[5]-3:C-2:C-2:	C[5]-3:N[5]-3:C-3:	C-3:N-1:	C(C[5]C[5]N[5])(CN)2	C[5](C[5]C[5]C)(N[5]C[5]C)(CCC)	C(CC[5]C)(N)	C(C[5]C[5]N[5])(CN)2	C[5](C[5]C[5]C)(N[5]C[5]C)(CCC){1|C<3>,1|C<4>,1|O<2>}	C(CC[5]C)(N)	123.3690	2.671	2	123.3690	7.137	2	123.3690	7.137	2	123.0836	3.481	155	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:3:3:	3:1:	C[5]-3:C-2:C-2:	N[5]-3:N[5]-3:C-3:	C-3:N-1:	C(C[5]N[5]2)(CN)2	C[5](N[5]C[5,6a]C[6a])(N[5]C[5,6a]H)(CCC)	C(CC[5]C)(N)	C(C[5]N[5]2)(CN)2	C[5](N[5]C[5,6a]C[6a])(N[5]C[5,6a]H)(CCC){4|C<3>}	C(CC[5]C)(N)	121.5895	5.523	2	121.5895	30.506	2	121.7316	13.443	8	123.0836	3.481	155	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:3:3:	3:1:	C[5]-3:C-2:C-2:	N[5]-3:N[5]-3:C-3:	C-3:N-1:	C(C[5]N[5]2)(CN)2	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC)	C(CC[5]C)(N)	C(C[5]N[5]2)(CN)2	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC){4|H<1>}	C(CC[5]C)(N)	121.9597	4.586	4	121.9597	21.028	4	121.7316	13.443	8	123.0836	3.481	155	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:3:3:	3:1:	C[5]-3:C-2:C-2:	N[5]-3:N[5]-3:C-3:	C-3:N-1:	C(C[5]N[5]2)(CN)2	C[5](N[5]C[5]C)2(CCC)	C(CC[5]C)(N)	C(C[5]N[5]2)(CN)2	C[5](N[5]C[5]C)2(CCC){4|H<1>}	C(CC[5]C)(N)	121.4175	0.262	2	121.4175	0.069	2	121.7316	13.443	8	123.0836	3.481	155	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:3:3:	3:2:	C[5]-3:C-2:C-2:	C[5,6a]-3:C[5,6a]-3:C-3:	C-3:C-2:	C(C[5]C[5,6a]2)(CC)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCC)	C(CC[5]C)(CC[6a])	C(C[5]C[5,6a]2)(CC)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCC){2|H<1>,4|C<3>}	C(CC[5]C)(CC[6a])	122.9233	0.367	6	122.9233	0.135	6	123.1206	0.328	10	123.1206	0.328	10	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:3:3:	3:2:	C[5]-3:C-2:C-2:	C[5,6a]-3:C[5,6a]-3:C-3:	C-3:C-2:	C(C[5]C[5,6a]2)(CC)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCC)	C(CC[5]C)(CSi)	C(C[5]C[5,6a]2)(CC)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCC){2|H<1>,4|C<3>}	C(CC[5]C)(CSi)	123.4165	0.751	4	123.4165	0.563	4	123.1206	0.328	10	123.1206	0.328	10	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:4:3:	3:1:	C[5]-3:C-2:C-2:	C[5,5]-3:C[5]-4:C-3:	C-3:N-1:	C(C[5]C[5,5]C[5])(CN)2	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(CCC)	C(CC[5]C)(N)	C(C[5]C[5,5]C[5])(CN)2	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(CCC){1|C<3>,3|C<4>}	C(CC[5]C)(N)	124.0078	1.203	4	124.0078	1.447	4	124.0078	1.447	4	123.3542	1.434	8	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	3:4:3:	3:1:	C[5]-3:C-2:C-2:	C[5,6a]-3:C[5,5]-4:C-3:	C-3:N-1:	C(C[5]C[5,6a]C[5,5])(CN)2	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]N[5])(CCC)	C(CC[5]C)(N)	C(C[5]C[5,6a]C[5,5])(CN)2	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]N[5])(CCC){1|C<4>,1|H<1>,6|C<3>}	C(CC[5]C)(N)	122.7007	0.872	4	122.7007	0.761	4	122.7007	0.761	4	123.3542	1.434	8	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	4:3:3:	3:1:	C[5]-3:C-2:C-2:	C[5,5,6]-4:C[5]-3:C-3:	C-3:N-1:	C(C[5]C[5,5,6]C[5])(CN)2	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]H)(CCC)	C(CC[5]C)(N)	C(C[5]C[5,5,6]C[5])(CN)2	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]H)(CCC){1|C<4>,1|H<1>,4|C<3>}	C(CC[5]C)(N)	120.4095	1.917	2	120.4095	3.675	2	120.4095	3.675	2	121.0652	1.804	4	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:2:2:	4:3:3:	3:1:	C[5]-3:C-2:C-2:	C[5]-4:C[5]-3:C-3:	C-3:N-1:	C(C[5]C[5]2)(CN)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCC)	C(CC[5]C)(N)	C(C[5]C[5]2)(CN)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCC){1|O<2>,2|C<3>}	C(CC[5]C)(N)	121.7210	0.133	2	121.7210	0.018	2	121.7210	0.018	2	121.0652	1.804	4	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	2:2:3:	3:1:	C[5]-3:C-3:C-2:	N[5]-2:N[5]-2:C-3:	C-3:N-1:	C(C[5]N[5]2)(CCC)(CN)	C[5](N[5]N[5])2(CCC)	C(CC[5]C)(N)	C(C[5]N[5]2)(CCC)(CN)	C[5](N[5]N[5])2(CCC){2|Mo<8>}	C(CC[5]C)(N)	115.5730	1.117	2	115.5730	1.248	2	115.5730	1.248	2	117.1133	9.646	6	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	2:2:3:	3:1:	C[5]-3:C-3:C-2:	O[5]-2:S[5]-2:C-3:	C-3:N-1:	C(C[5]O[5]S[5])(CC[5a]O)(CN)	C[5](O[5]C[5])(S[5]C[5])(CCC)	C(CC[5]C)(N)	C(C[5]O[5]S[5])(CC[5a]O)(CN)	C[5](O[5]C[5])(S[5]C[5])(CCC){1|C<3>,1|C<4>}	C(CC[5]C)(N)	117.0460	0.000	1	117.0460	0.000	1	117.0460	0.000	1	117.1133	9.646	6	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	2:2:3:	3:1:	C[5]-3:C-3:C-2:	S[5]-2:S[5]-2:C-3:	C-3:N-1:	C(C[5]S[5]2)(CC[6]C)(CN)	C[5](S[5]C[5])2(CCC)	C(CC[5]C)(N)	C(C[5]S[5]2)(CC[6]C)(CN)	C[5](S[5]C[5])2(CCC){2|H<1>}	C(CC[5]C)(N)	113.0690	0.000	1	113.0690	0.000	1	113.0690	0.000	1	117.1133	9.646	6	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	2:2:3:	3:1:	N[5a]-3:C[5]-3:C-2:	S[5]-2:S[5]-2:C-3:	C-3:N-1:	C(N[5a]C[5a]2)(C[5]S[5]2)(CN)	C[5](S[5]C[5])2(CN[5a]C)	C(CN[5a]C[5])(N)	C(N[5a]C[5a]2)(C[5]S[5]2)(CN)	C[5](S[5]C[5])2(CN[5a]C){1|C<3>,3|H<1>}	C(CN[5a]C[5])(N)	120.7095	0.097	2	120.7095	0.009	2	120.7095	0.009	2	117.1133	9.646	6	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	2:2:3:	3:3:	C[5]-3:C[6]-3:C-2:	C[5]-2:C[5]-2:C-3:	C-3:N-3:	C(C[5]C[5]2)(C[6]C[6]2)(CN)	C[5](C[5]C[5])(C[5]O[5])(CC[6]C)	C(CC[5]C[6])(NOO)	C(C[5]C[5]2)(C[6]C[6]2)(CN)	C[5](C[5]C[5])(C[5]O[5])(CC[6]C)	C(CC[5]C[6])(NOO)	108.0620	0.498	2	108.0620	0.248	2	108.0620	0.248	2	108.0620	0.248	2	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:1:	C[5]-3:C-3:C-2:	C[5]-3:N[5]-2:C-3:	C-3:N-1:	C(C[5]C[5]N[5])(CC[5]C)(CN)	C[5](C[5]C[5]H)(N[5]C[5])(CCC)	C(CC[5]C)(N)	C(C[5]C[5]N[5])(CC[5]C)(CN)	C[5](C[5]C[5]H)(N[5]C[5])(CCC){1|C<3>,1|H<1>}	C(CC[5]C)(N)	113.1860	1.952	2	113.1860	3.809	2	113.1860	3.809	2	119.1473	8.778	27	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:1:	C[5]-3:C-3:C-2:	C[5]-3:O[5]-2:C-3:	C-3:N-1:	C(C[5]C[5]O[5])(CC[5]C)(CN)	C[5](C[5]C[5]Cl)(O[5]C[5])(CCC)	C(CC[5]C)(N)	C(C[5]C[5]O[5])(CC[5]C)(CN)	C[5](C[5]C[5]Cl)(O[5]C[5])(CCC){1|Cl<1>,1|O<1>}	C(CC[5]C)(N)	118.0760	0.000	1	118.0760	0.000	1	118.0760	0.000	1	119.1473	8.778	27	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:1:	C[5]-3:C-3:C-2:	N[5]-3:N[5]-2:C-3:	C-3:N-1:	C(C[5]N[5]2)(CRuC)(CN)	C[5](N[5]N[5]Ru)(N[5]N[5])(CCC)	C(CC[5]C)(N)	C(C[5]N[5]2)(CRuC)(CN)	C[5](N[5]N[5]Ru)(N[5]N[5])(CCC){1|Fe<8>}	C(CC[5]C)(N)	123.9540	0.000	1	122.8780	2.316	2	122.8780	2.316	2	119.1473	8.778	27	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:1:	C[5]-3:C-3:C-2:	N[5]-3:N[5]-2:C-3:	C-3:N-1:	C(C[5]N[5]2)(CRuC)(CN)	C[5](N[5]N[5]Ru)(N[5]N[5])(CCC)	C(CC[5]C)(N)	C(C[5]N[5]2)(CRuC)(CN)	C[5](N[5]N[5]Ru)(N[5]N[5])(CCC){1|Ru<8>}	C(CC[5]C)(N)	121.8020	0.000	1	122.8780	2.316	2	122.8780	2.316	2	119.1473	8.778	27	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:1:	C[5]-3:C-3:C-2:	N[5]-3:S[5]-2:C-3:	C-3:N-1:	C(C[5]N[5]S[5])(CC[5a]O)(CN)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC)	C(CC[5]C)(N)	C(C[5]N[5]S[5])(CC[5a]O)(CN)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC){1|C<4>,3|C<3>}	C(CC[5]C)(N)	122.0770	0.000	1	122.0770	0.000	1	120.4358	10.399	6	119.1473	8.778	27	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:1:	C[5]-3:C-3:C-2:	N[5]-3:S[5]-2:C-3:	C-3:N-1:	C(C[5]N[5]S[5])(CNO)(CN)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC)	C(CC[5]C)(N)	C(C[5]N[5]S[5])(CNO)(CN)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC){2|C<3>}	C(CC[5]C)(N)	117.6570	0.000	1	117.6570	0.000	1	120.4358	10.399	6	119.1473	8.778	27	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:1:	C[5]-3:C-3:C-2:	N[5]-3:S[5]-2:C-3:	C-3:N-1:	C(C[5]N[5]S[5])(CNS)(CN)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC)	C(CC[5]C)(N)	C(C[5]N[5]S[5])(CNS)(CN)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC){2|C<3>}	C(CC[5]C)(N)	116.6600	0.000	1	116.6600	0.000	1	120.4358	10.399	6	119.1473	8.778	27	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:1:	C[5]-3:C-3:C-2:	N[5]-3:S[5]-2:C-3:	C-3:N-1:	C(C[5]N[5]S[5])(COO)(CN)	C[5](N[5]C[5]H)(S[5]C[5])(CCC)	C(CC[5]C)(N)	C(C[5]N[5]S[5])(COO)(CN)	C[5](N[5]C[5]H)(S[5]C[5])(CCC){4|H<1>}	C(CC[5]C)(N)	118.5160	0.000	1	118.5160	0.000	1	120.4358	10.399	6	119.1473	8.778	27	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:1:	C[5]-3:C-3:C-2:	N[5]-3:S[5]-2:C-3:	C-3:N-1:	C(C[5]N[5]S[5])(COO)(CN)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC)	C(CC[5]C)(N)	C(C[5]N[5]S[5])(COO)(CN)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC){1|O<1>,2|C<3>,2|H<1>}	C(CC[5]C)(N)	123.8525	0.538	2	123.8525	0.290	2	120.4358	10.399	6	119.1473	8.778	27	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:1:	C[5]-3:C[5]-3:C-2:	N[5]-3:O[5]-2:C-3:	C-3:N-1:	C(C[5]N[5]O[5])2(CN)	C[5](N[5]C[5]Zn)(O[5]C[5])(CC[5]C)	C(CC[5]2)(N)	C(C[5]N[5]O[5])2(CN)	C[5](N[5]C[5]Zn)(O[5]C[5])(CC[5]C){1|C<3>,3|H<1>}	C(CC[5]2)(N)	119.0455	0.587	4	119.0455	0.344	4	119.0455	0.344	4	119.1473	8.778	27	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:1:	C[5]-3:C[5a]-3:C-2:	C[5,6a]-3:N[5]-2:C-3:	C-3:N-1:	C(C[5]C[5,6a]N[5])(C[5a]C[5a]S[5a])(CN)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CC[5a]C)	C(CC[5a]C[5])(N)	C(C[5]C[5,6a]N[5])(C[5a]C[5a]S[5a])(CN)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CC[5a]C){1|H<1>,1|N<3>,2|C<3>}	C(CC[5a]C[5])(N)	119.5745	0.056	2	119.5745	0.003	2	119.5745	0.003	2	119.1473	8.778	27	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:1:	C[5]-3:C[5a]-3:C-2:	N[5]-3:S[5]-2:C-3:	C-3:N-1:	C(C[5]N[5]S[5])(C[5a]N[5a]2)(CN)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CC[5a]C)	C(CC[5a]C[5])(N)	C(C[5]N[5]S[5])(C[5a]N[5a]2)(CN)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CC[5a]C){2|C<3>,4|H<1>}	C(CC[5a]C[5])(N)	120.3260	0.000	1	120.3260	0.000	1	120.3260	0.000	1	119.1473	8.778	27	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:1:	C[5]-3:C[6a]-3:C-2:	C[5,6a]-3:N[5]-2:C-3:	C-3:N-1:	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(CN)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CC[6a]C)	C(CC[6a]C[5])(N)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(CN)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CC[6a]C){1|H<1>,1|N<3>,2|C<3>}	C(CC[6a]C[5])(N)	118.0020	0.057	2	118.0020	0.003	2	118.0020	0.003	2	119.1473	8.778	27	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:1:	C[5]-3:C[6a]-3:C-2:	C[5]-3:N[5]-2:C-3:	C-3:N-1:	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CN)	C[5](C[5]C[6a]C[5])(N[5]C[5])(CC[6a]C)	C(CC[6a]C[5])(N)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CN)	C[5](C[5]C[6a]C[5])(N[5]C[5])(CC[6a]C){1|N<3>,3|C<3>}	C(CC[6a]C[5])(N)	120.1487	3.264	3	120.1487	10.651	3	120.1487	10.651	3	119.1473	8.778	27	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:1:	C[5a]-3:C[5]-3:C-2:	C[5]-3:O[5]-2:C-3:	C-3:N-1:	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(CN)	C[5](C[5]C[5]Cl)(O[5]C[5])(CC[5a]C)	C(CC[5a]C[5])(N)	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(CN)	C[5](C[5]C[5]Cl)(O[5]C[5])(CC[5a]C){1|Cl<1>,1|O<1>}	C(CC[5a]C[5])(N)	119.4117	0.917	3	119.4117	0.840	3	119.4117	0.840	3	119.1473	8.778	27	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:1:	C[6]-3:C[5]-3:C-2:	N[5]-3:S[5]-2:C-3:	C-3:N-1:	C(C[6]C[6,6a]C[6])(C[5]N[5]S[5])(CN)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]C)	C(CC[5]C[6])(N)	C(C[6]C[6,6a]C[6])(C[5]N[5]S[5])(CN)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]C){2|C<3>}	C(CC[5]C[6])(N)	113.8150	0.000	1	113.8150	0.000	1	113.8150	0.000	1	119.1473	8.778	27	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:2:	C[5a]-3:C[5]-3:C-2:	C[5]-3:N[5]-2:C-3:	C-3:C-2:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC)	C[5](C[5]C[5]H)(N[5]C[5])(CC[5a]C)	C(CC[5a]C[5])(CC[6a])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC)	C[5](C[5]C[5]H)(N[5]C[5])(CC[5a]C){1|C<3>,1|H<1>}	C(CC[5a]C[5])(CC[6a])	116.8535	0.443	2	116.8535	0.197	2	117.1246	0.215	8	117.1246	0.215	8	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:2:	C[5a]-3:C[5]-3:C-2:	C[5]-3:N[5]-2:C-3:	C-3:C-2:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC)	C[5](C[5]C[5]H)(N[5]C[5])(CC[5a]C)	C(CC[5a]C[5])(CSi)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC)	C[5](C[5]C[5]H)(N[5]C[5])(CC[5a]C){1|C<3>,1|H<1>}	C(CC[5a]C[5])(CSi)	117.2150	0.472	6	117.2150	0.223	6	117.1246	0.215	8	117.1246	0.215	8	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:1:	C[5]-3:C-3:C-2:	C[5,6a]-3:C[5,6a]-3:C-3:	C-3:N-1:	C(C[5]C[5,6a]2)(COO)(CN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]2)(CCC)	C(CC[5]C)(N)	C(C[5]C[5,6a]2)(COO)(CN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]2)(CCC){1|H<1>,5|C<3>}	C(CC[5]C)(N)	121.9430	0.000	1	121.9430	0.000	1	121.1905	1.133	2	120.1383	6.043	15	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:1:	C[5]-3:C-3:C-2:	C[5,6a]-3:C[5,6a]-3:C-3:	C-3:N-1:	C(C[5]C[5,6a]2)(COO)(CN)	C[5](C[5,6a]C[5a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(CCC)	C(CC[5]C)(N)	C(C[5]C[5,6a]2)(COO)(CN)	C[5](C[5,6a]C[5a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(CCC){1|H<1>,5|C<3>}	C(CC[5]C)(N)	120.4380	0.000	1	120.4380	0.000	1	121.1905	1.133	2	120.1383	6.043	15	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:1:	C[5]-3:C-3:C-2:	C[5,6a]-3:C[5]-3:C-3:	C-3:N-1:	C(C[5]C[5,6a]C[5])(CC[5]C)(CN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCC)	C(CC[5]C)(N)	C(C[5]C[5,6a]C[5])(CC[5]C)(CN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCC){1|H<1>,2|C<3>,2|O<1>}	C(CC[5]C)(N)	115.4700	1.155	2	115.4700	1.335	2	117.8117	17.118	3	120.1383	6.043	15	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:1:	C[5]-3:C-3:C-2:	C[5,6a]-3:C[5]-3:C-3:	C-3:N-1:	C(C[5]C[5,6a]C[5])(CC[6a]O)(CN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(CC[5]C)(N)	C(C[5]C[5,6a]C[5])(CC[6a]O)(CN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]C)(N)	122.4950	0.000	1	122.4950	0.000	1	117.8117	17.118	3	120.1383	6.043	15	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:1:	C[5]-3:C-3:C-2:	N[5]-3:N[5]-3:C-3:	C-3:N-1:	C(C[5]N[5]2)(CC[5]C)(CN)	C[5](N[5]C[6a]C[5])2(CCC)	C(CC[5]C)(N)	C(C[5]N[5]2)(CC[5]C)(CN)	C[5](N[5]C[6a]C[5])2(CCC){2|H<1>,4|C<3>}	C(CC[5]C)(N)	119.5100	0.000	1	119.5100	0.000	1	121.5418	2.067	6	120.1383	6.043	15	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:1:	C[5]-3:C-3:C-2:	N[5]-3:N[5]-3:C-3:	C-3:N-1:	C(C[5]N[5]2)(CC[6a]O)(CN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC)	C(CC[5]C)(N)	C(C[5]N[5]2)(CC[6a]O)(CN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC){4|H<1>}	C(CC[5]C)(N)	121.1010	0.000	1	121.1010	0.000	1	121.5418	2.067	6	120.1383	6.043	15	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:1:	C[5]-3:C-3:C-2:	N[5]-3:N[5]-3:C-3:	C-3:N-1:	C(C[5]N[5]2)(CNO)(CN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC)	C(CC[5]C)(N)	C(C[5]N[5]2)(CNO)(CN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC){4|H<1>}	C(CC[5]C)(N)	121.1450	0.000	1	121.1450	0.000	1	121.5418	2.067	6	120.1383	6.043	15	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:1:	C[5]-3:C-3:C-2:	N[5]-3:N[5]-3:C-3:	C-3:N-1:	C(C[5]N[5]2)(COO)(CN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC)	C(CC[5]C)(N)	C(C[5]N[5]2)(COO)(CN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC){4|H<1>}	C(CC[5]C)(N)	123.5420	0.000	1	123.5420	0.000	1	121.5418	2.067	6	120.1383	6.043	15	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:1:	C[5]-3:C-3:C-2:	N[5]-3:N[5]-3:C-3:	C-3:N-1:	C(C[5]N[5]2)(CRuC)(CN)	C[5](N[5]N[5]Ru)(N[5]N[5]C)(CCC)	C(CC[5]C)(N)	C(C[5]N[5]2)(CRuC)(CN)	C[5](N[5]N[5]Ru)(N[5]N[5]C)(CCC)	C(CC[5]C)(N)	121.9765	1.216	2	121.9765	1.477	2	121.5418	2.067	6	120.1383	6.043	15	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:1:	C[5]-3:C[6a]-3:C-2:	C[5,6a]-3:C[5]-3:C-3:	C-3:N-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)	C(CC[6a]C[5])(N)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]C[5])(N)	121.2600	0.000	1	121.2600	0.000	1	121.2600	0.000	1	120.1383	6.043	15	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:1:	C[5]-3:C[6a]-3:C-2:	C[5]-3:N[5]-3:C-3:	C-3:N-1:	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CN)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CC[6a]C)	C(CC[6a]C[5])(N)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CN)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CC[6a]C){2|C<3>}	C(CC[6a]C[5])(N)	118.8210	0.000	1	118.8210	0.000	1	118.8210	0.000	1	120.1383	6.043	15	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:1:	C[5]-3:N-3:C-2:	C[5,6a]-3:N[5]-3:C-3:	C-3:N-1:	C(C[5]C[5,6a]N[5])(NHH)(CN)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCN)	C(CC[5]N)(N)	C(C[5]C[5,6a]N[5])(NHH)(CN)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCN){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]N)(N)	118.4635	0.145	2	118.4635	0.021	2	118.4635	0.021	2	120.1383	6.043	15	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:2:	C[5]-3:C-3:C-2:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-2:	C(C[5]C[5,6a]C[5])(CC[6a]O)(CC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(CC[5]C)(CC[6a])	C(C[5]C[5,6a]C[5])(CC[6a]O)(CC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){1|H<1>,3|C<3>}	C(CC[5]C)(CC[6a])	125.0340	0.000	1	125.0340	0.000	1	125.0340	0.000	1	122.0400	6.401	4	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:2:	C[5]-3:C[6a]-3:C-2:	C[5,6a]-3:C[5,6a]-3:C-3:	C-3:C-2:	C(C[5]C[5,6a]2)(C[6a]C[6a]2)(CC)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]C)	C(CC[6a]C[5])(CC[6a])	C(C[5]C[5,6a]2)(C[6a]C[6a]2)(CC)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]C){2|H<1>,4|C<3>}	C(CC[6a]C[5])(CC[6a])	123.0450	0.000	1	123.0450	0.000	1	123.0450	0.000	1	122.0400	6.401	4	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:2:	C[5]-3:C[6a]-3:C-2:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-2:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)	C(CC[6a]C[5])(CC[6a])	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]C[5])(CC[6a])	119.2550	0.000	1	119.2550	0.000	1	119.2550	0.000	1	122.0400	6.401	4	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:2:	C[5a]-3:C[5]-3:C-2:	N[5]-3:C[5]-3:C-3:	C-3:C-2:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC)	C[5](N[5]C[5]Ni)(C[5]C[5]C)(CC[5a]C)	C(CC[5a]C[5])(CSi)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC)	C[5](N[5]C[5]Ni)(C[5]C[5]C)(CC[5a]C){1|C<4>,1|O<1>}	C(CC[5a]C[5])(CSi)	120.8260	0.000	1	120.8260	0.000	1	120.8260	0.000	1	122.0400	6.401	4	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	3:4:3:	3:1:	C[5a]-3:C[5]-3:C-2:	N[5]-3:C[5]-4:C-3:	C-3:N-1:	C(C[5a]N[5a]S[5a])(C[5]C[5]N[5])(CN)	C[5](N[5]C[3]C[5])(C[5]C[5]HH)(CC[5a]C)	C(CC[5a]C[5])(N)	C(C[5a]N[5a]S[5a])(C[5]C[5]N[5])(CN)	C[5](N[5]C[3]C[5])(C[5]C[5]HH)(CC[5a]C){2|C<4>,5|H<1>}	C(CC[5a]C[5])(N)	123.0770	0.898	2	123.0770	0.806	2	123.0770	0.806	2	123.0770	0.806	2	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	4:3:3:	3:1:	C[5]-3:C-3:C-2:	C[5]-4:N[5]-3:C-3:	C-3:N-1:	C(C[5]C[5]N[5])(CHO)(CN)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC)	C(CC[5]C)(N)	C(C[5]C[5]N[5])(CHO)(CN)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC){2|C<3>}	C(CC[5]C)(N)	120.5560	0.000	1	120.5560	0.000	1	119.7763	1.553	3	121.0969	2.791	7	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	4:3:3:	3:1:	C[5]-3:C-3:C-2:	C[5]-4:N[5]-3:C-3:	C-3:N-1:	C(C[5]C[5]N[5])(CNO)(CN)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC)	C(CC[5]C)(N)	C(C[5]C[5]N[5])(CNO)(CN)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC){2|C<3>}	C(CC[5]C)(N)	120.4340	0.000	1	120.4340	0.000	1	119.7763	1.553	3	121.0969	2.791	7	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	4:3:3:	3:1:	C[5]-3:C-3:C-2:	C[5]-4:N[5]-3:C-3:	C-3:N-1:	C(C[5]C[5]N[5])(COO)(CN)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCC)	C(CC[5]C)(N)	C(C[5]C[5]N[5])(COO)(CN)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCC){1|C<3>,3|H<1>}	C(CC[5]C)(N)	118.3390	0.000	1	118.3390	0.000	1	119.7763	1.553	3	121.0969	2.791	7	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	4:3:3:	3:1:	C[5]-3:C[5a]-3:C-2:	C[5]-4:N[5]-3:C-3:	C-3:N-1:	C(C[5]C[5]N[5])(C[5a]N[5a]2)(CN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]C)	C(CC[5a]C[5])(N)	C(C[5]C[5]N[5])(C[5a]N[5a]2)(CN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]C){4|H<1>}	C(CC[5a]C[5])(N)	123.4800	0.000	1	123.4800	0.000	1	123.4800	0.000	1	121.0969	2.791	7	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	4:3:3:	3:1:	C[5]-3:C[6a]-3:C-2:	C[5]-4:N[5]-3:C-3:	C-3:N-1:	C(C[5]C[5]N[5])(C[6a]N[6a]2)(CN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]C)	C(CC[6a]C[5])(N)	C(C[5]C[5]N[5])(C[6a]N[6a]2)(CN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]C){4|H<1>}	C(CC[6a]C[5])(N)	121.0090	0.000	1	121.0090	0.000	1	121.0090	0.000	1	121.0969	2.791	7	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	4:3:3:	3:1:	C[5a]-3:C[5]-3:C-2:	C[5]-4:N[5]-3:C-3:	C-3:N-1:	C(C[5a]N[5a]S[5a])(C[5]C[5]N[5])(CN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]C)	C(CC[5a]C[5])(N)	C(C[5a]N[5a]S[5a])(C[5]C[5]N[5])(CN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]C){4|H<1>}	C(CC[5a]C[5])(N)	122.7470	0.000	1	122.7470	0.000	1	122.7470	0.000	1	121.0969	2.791	7	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	4:3:3:	3:1:	C[6a]-3:C[5]-3:C-2:	C[5]-4:N[5]-3:C-3:	C-3:N-1:	C(C[6a]C[6a]N[6a])(C[5]C[5]N[5])(CN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]C)	C(CC[6a]C[5])(N)	C(C[6a]C[6a]N[6a])(C[5]C[5]N[5])(CN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]C){4|H<1>}	C(CC[6a]C[5])(N)	121.1130	0.000	1	121.1130	0.000	1	121.1130	0.000	1	121.0969	2.791	7	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:3:2:	4:3:3:	3:2:	C[5]-3:C-3:C-2:	C[5]-4:C[5]-3:C-3:	C-3:C-2:	C(C[5]C[5]2)(CCH)(CC)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCC)	C(CC[5]C)(CSi)	C(C[5]C[5]2)(CCH)(CC)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCC){2|C<3>,2|H<1>}	C(CC[5]C)(CSi)	118.3880	0.000	1	118.3880	0.000	1	118.3880	0.000	1	118.3880	0.000	1	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:4:2:	3:4:3:	3:2:	C[5]-3:C-4:C-2:	C[5,6a]-3:Si[5]-4:C-3:	C-3:C-2:	C(C[5]C[5,6a]Si[5])(CH3)(CC)	C[5](C[5,6a]C[5,6a,6a]C[6a])(Si[5]C[5,6a]CC)(CCC)	C(CC[5]C)(CC[6a])	C(C[5]C[5,6a]Si[5])(CH3)(CC)	C[5](C[5,6a]C[5,6a,6a]C[6a])(Si[5]C[5,6a]CC)(CCC){1|H<1>,3|C<3>}	C(CC[5]C)(CC[6a])	118.5180	0.000	1	118.5180	0.000	1	118.5180	0.000	1	118.5180	0.000	1	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:4:2:	4:3:3:	3:1:	C[5]-3:C-4:C-2:	C[5]-4:C[5]-3:C-3:	C-3:N-1:	C(C[5]C[5]2)(CH3)(CN)	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCC)	C(CC[5]C)(N)	C(C[5]C[5]2)(CH3)(CN)	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCC){1|C<3>,1|C<4>,4|H<1>}	C(CC[5]C)(N)	121.1080	0.000	1	121.1080	0.000	1	121.1080	0.000	1	121.1080	0.000	1	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:4:2:	4:4:3:	3:1:	C[5]-3:C-4:C-2:	C[5]-4:C[5]-4:C-3:	C-3:N-1:	C(C[5]C[5]2)(CC3)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)	C(CC[5]C)(N)	C(C[5]C[5]2)(CC3)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC){1|S<4>,2|H<1>}	C(CC[5]C)(N)	114.4760	0.583	2	114.4760	0.339	2	115.8907	6.174	3	117.1970	4.357	10	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:4:2:	4:4:3:	3:1:	C[5]-3:C-4:C-2:	C[5]-4:C[5]-4:C-3:	C-3:N-1:	C(C[5]C[5]2)(CH3)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)	C(CC[5]C)(N)	C(C[5]C[5]2)(CH3)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC){1|S<4>,2|H<1>}	C(CC[5]C)(N)	118.7200	0.000	1	118.7200	0.000	1	115.8907	6.174	3	117.1970	4.357	10	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:4:2:	4:4:3:	3:1:	C[5]-3:Si-4:C-2:	C[5,5]-4:C[5]-4:C-3:	C-3:N-1:	C(C[5]C[5,5]C[5])(SiC3)(CN)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]CH)(CSiC)	C(CC[5]Si)(N)	C(C[5]C[5,5]C[5])(SiC3)(CN)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]CH)(CSiC){1|S<4>,2|C<3>,2|H<1>}	C(CC[5]Si)(N)	119.4350	0.543	2	119.4350	0.295	2	119.4350	0.295	2	117.1970	4.357	10	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:4:2:	4:4:3:	3:1:	C[5]-3:Si-4:C-2:	C[5]-4:C[5]-4:C-3:	C-3:N-1:	C(C[5]C[5]2)(SiC3)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CSiC)	C(CC[5]Si)(N)	C(C[5]C[5]2)(SiC3)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CSiC){1|S<4>,2|H<1>}	C(CC[5]Si)(N)	118.3113	0.180	3	118.3113	0.032	3	117.0856	2.844	5	117.1970	4.357	10	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	3:4:2:	4:4:3:	3:1:	C[5]-3:Si-4:C-2:	C[5]-4:C[5]-4:C-3:	C-3:N-1:	C(C[5]C[5]2)(SiC3)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CSiC)	C(CC[5]Si)(N)	C(C[5]C[5]2)(SiC3)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CSiC){1|S<4>,2|H<1>}	C(CC[5]Si)(N)	115.2470	0.204	2	115.2470	0.041	2	117.0856	2.844	5	117.1970	4.357	10	121.7442	9.008	375	121.7398	8.964	377
930	818	983	0:SP2_SP1_SP2	C	C[5]	C	4:3:2:	4:4:3:	3:1:	Si-4:C[5]-3:C-2:	C[5]-4:C[5]-4:C-3:	C-3:N-1:	C(SiC[6a]2C)(C[5]C[5]2)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CSiC)	C(CC[5]Si)(N)	C(SiC[6a]2C)(C[5]C[5]2)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CSiC){1|S<4>,2|H<1>}	C(CC[5]Si)(N)	114.5060	0.000	1	114.5060	0.000	1	114.5060	0.000	1	114.5060	0.000	1	121.7442	9.008	375	121.7398	8.964	377
930	818	990	0:SP2_SP2_SP2	C	C[5]	As	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[5]-3:As-2:	N[5]-3:N[5]-3:C-3:	C[5]-3:C-3:	C(C[6a]C[6a]2)(C[5]N[5]2)(AsC[5])	C[5](N[5]C[6a]C[5])2(CC[6a]As)	As(C[5]C[5,6]N[5])(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]N[5]2)(AsC[5])	C[5](N[5]C[6a]C[5])2(CC[6a]As){2|H<1>,4|C<3>}	As(C[5]C[5,6]N[5])(CC[6a]C[5])	116.7250	1.427	2	116.7250	2.036	2	117.8184	2.374	5	117.8184	2.374	5	117.8184	2.374	5	117.8184	2.374	5
930	818	990	0:SP2_SP2_SP2	C	C[5]	As	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[5]-3:As-2:	N[5]-3:N[5]-3:C-3:	C[5]-3:C-3:	C(C[6a]C[6a]2)(C[5]N[5]2)(AsC[5])	C[5](N[5]C[6a]C[5])2(CC[6a]As)	As(C[5]C[5]N[5])(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]N[5]2)(AsC[5])	C[5](N[5]C[6a]C[5])2(CC[6a]As){2|H<1>,4|C<3>}	As(C[5]C[5]N[5])(CC[6a]C[5])	118.5473	1.318	3	118.5473	1.738	3	117.8184	2.374	5	117.8184	2.374	5	117.8184	2.374	5	117.8184	2.374	5
930	818	992	0:SP2_SP2_SP3	C	C[5,6]	P	3:4:1:	4:4:3:	3:3:3:1:	C[5,6]-3:P-4:H-1:	C[5,5,6]-4:C[5,6,6]-4:C-3:	C[6a]-3:C[6a]-3:C-3:O-1:	C(C[5,6]C[5,5,6]C[5,6,6])(PC[6a]2O)(H)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6]C[5,5,6]C[6]2)(CHP)	P(C[6a]C[6a]2)2(CC[5,6]H)(O)	C(C[5,6]C[5,5,6]C[5,6,6])(PC[6a]2O)(H)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6]C[5,5,6]C[6]2)(CHP){2|C<4>,4|H<1>,5|C<3>}	P(C[6a]C[6a]2)2(CC[5,6]H)(O)	133.7460	0.000	1	133.7460	0.000	1	133.7460	0.000	1	133.7460	0.000	1	133.7460	0.000	1	126.3610	43.536	9
930	818	992	0:SP2_SP2_SP3	C	C[5]	P	3:3:4:	4:3:3:	3:3:3:1:	C[6a]-3:C[5]-3:P-4:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(PC[6a]2O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]P)	P(C[6a]C[6a]2)2(CC[6a]C[5])(O)	C(C[6a]C[6a]2)(C[5]C[5]2)(PC[6a]2O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]P){2|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(CC[6a]C[5])(O)	124.7960	0.000	1	124.7960	0.000	1	124.7960	0.000	1	124.7960	0.000	1	125.4379	40.990	8	126.3610	43.536	9
930	818	992	0:SP2_SP2_SP3	C	C[5]	P	3:4:1:	3:3:3:	3:4:4:4:	C[5]-3:P-4:H-1:	N[5]-3:N[5]-3:C-3:	C-3:C-4:C-4:B-4:	C(C[5]N[5]2)(PBCC)(H)	C[5](N[5]C[6a]C[5])2(CHP)	P(CC[5]H)(CCCH)2(BH3)	C(C[5]N[5]2)(PBCC)(H)	C[5](N[5]C[6a]C[5])2(CHP){2|H<1>,4|C<3>}	P(CC[5]H)(CCCH)2(BH3)	138.0200	0.000	1	138.0200	0.000	1	138.0200	0.000	1	138.0200	0.000	1	125.4379	40.990	8	126.3610	43.536	9
930	818	992	0:SP2_SP2_SP3	C	C[5]	P	3:4:1:	4:2:3:	3:3:4:3:	C[5]-3:P-4:H-1:	P[5]-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C[6]-4:C-3:	C(C[5]N[5]P[5])(PC[6a]2C[6])(H)	C[5](P[5]C[6a]P[5]W)(N[5]P[5])(CHP)	P(C[6a]C[6a]2)2(C[6]C[6]2H)(CC[5]H)	C(C[5]N[5]P[5])(PC[6a]2C[6])(H)	C[5](P[5]C[6a]P[5]W)(N[5]P[5])(CHP){1|W<6>,4|C<3>}	P(C[6a]C[6a]2)2(C[6]C[6]2H)(CC[5]H)	118.6940	0.000	1	118.6940	0.000	1	118.6940	0.000	1	118.6940	0.000	1	125.4379	40.990	8	126.3610	43.536	9
930	818	992	0:SP2_SP2_SP3	C	C[5]	P	3:4:1:	4:3:3:	3:3:3:3:	C[5]-3:P-4:H-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]2)(PC[6a]3)(H)	C[5](C[5]C[5]FF)(C[5]C[5]F)(CHP)	P(C[6a]C[6a]2)3(CC[5]H)	C(C[5]C[5]2)(PC[6a]3)(H)	C[5](C[5]C[5]FF)(C[5]C[5]F)(CHP){1|C<3>,2|F<1>}	P(C[6a]C[6a]2)3(CC[5]H)	127.9705	1.191	2	127.5437	1.256	3	127.5437	1.256	3	127.5437	1.256	3	125.4379	40.990	8	126.3610	43.536	9
930	818	992	0:SP2_SP2_SP3	C	C[5]	P	3:4:1:	4:3:3:	3:3:3:3:	C[5]-3:P-4:H-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]2)(PC[6a]3)(H)	C[5](C[5]C[5]FF)(C[5]C[5]F)(CHP)	P(C[6a]C[6a]2)3(CC[5]H)	C(C[5]C[5]2)(PC[6a]3)(H)	C[5](C[5]C[5]FF)(C[5]C[5]F)(CHP){1|O<1>,2|F<1>}	P(C[6a]C[6a]2)3(CC[5]H)	126.6900	0.000	1	127.5437	1.256	3	127.5437	1.256	3	127.5437	1.256	3	125.4379	40.990	8	126.3610	43.536	9
930	818	992	0:SP2_SP2_SP3	C	C[5]	P	3:4:3:	4:3:3:	3:3:3:3:	C[5]-3:P-4:C-3:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]2)(PC[6a]3)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCP)	P(C[6a]C[6a]2)3(CC[5]C)	C(C[5]C[5]2)(PC[6a]3)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCP){2|C<3>,2|H<1>}	P(C[6a]C[6a]2)3(CC[5]C)	119.6810	0.793	2	119.6810	0.629	2	119.6810	0.629	2	119.6810	0.629	2	125.4379	40.990	8	126.3610	43.536	9
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	1:1:1:	3:	3:	F-1:F-1:F-1:	C-3:	C-3:	C(F)3	F(CFF)	F(CFF)	C(F)3	F(CFF)	F(CFF)	113.2694	10.721	9	113.2694	114.931	9	113.2694	114.931	9	113.4624	102.534	10	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	1:1:1:	3:	3:	F-1:F-1:O-1:	C-3:	C-3:	C(F)2(O)	F(CFO)	F(CFO)	C(F)2(O)	F(CFO)	F(CFO)	115.2000	0.000	1	115.2000	0.000	1	115.2000	0.000	1	113.4624	102.534	10	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	2:1:1:	3:	3:	C-2:F-1:F-1:	C-3:	C-3:	C(CC)(F)2	F(CCF)	F(CCF)	C(CC)(F)2	F(CCF)	F(CCF)	108.2490	0.892	2	108.2490	0.796	2	108.9295	1.522	4	107.9566	5.874	5	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	2:1:1:	3:	3:	C-2:F-1:F-1:	C-3:	C-3:	C(CC[5])(F)2	F(CCF)	F(CCF)	C(CC[5])(F)2	F(CCF)	F(CCF)	108.6310	0.000	1	108.6310	0.000	1	108.9295	1.522	4	107.9566	5.874	5	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	2:1:1:	3:	3:	C-2:F-1:F-1:	C-3:	C-3:	C(CF)(F)2	F(CCF)	F(CCF)	C(CF)(F)2	F(CCF)	F(CCF)	110.5890	0.000	1	110.5890	0.000	1	108.9295	1.522	4	107.9566	5.874	5	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	2:1:1:	3:	3:	S-2:F-1:F-1:	C-3:	C-3:	C(SC[6a])(F)2	F(CFS)	F(CFS)	C(SC[6a])(F)2	F(CFS)	F(CFS)	104.0650	0.000	1	104.0650	0.000	1	104.0650	0.000	1	107.9566	5.874	5	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	3:1:1:	3:	3:	C-3:F-1:F-1:	C-3:	C-3:	C(CCC)(F)2	F(CCF)	F(CCF)	C(CCC)(F)2	F(CCF)	F(CCF)	108.8580	0.000	1	108.8580	0.000	1	110.1791	9.967	54	110.6077	14.581	58	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	3:1:1:	3:	3:	C-3:F-1:F-1:	C-3:	C-3:	C(CCF)(F)2	F(CCF)	F(CCF)	C(CCF)(F)2	F(CCF)	F(CCF)	108.9980	0.000	1	108.9980	0.000	1	110.1791	9.967	54	110.6077	14.581	58	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	3:1:1:	3:	3:	C-3:F-1:F-1:	C-3:	C-3:	C(CCH)(F)2	F(CCF)	F(CCF)	C(CCH)(F)2	F(CCF)	F(CCF)	108.6452	0.808	6	108.6452	0.654	6	110.1791	9.967	54	110.6077	14.581	58	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	3:1:1:	3:	3:	C-3:F-1:F-1:	C-3:	C-3:	C(CCN)(F)2	F(CCF)	F(CCF)	C(CCN)(F)2	F(CCF)	F(CCF)	109.6240	0.000	2	109.6240	0.000	2	110.1791	9.967	54	110.6077	14.581	58	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	3:1:1:	3:	3:	C-3:F-1:F-1:	C-3:	C-3:	C(CCO)(F)2	F(CCF)	F(CCF)	C(CCO)(F)2	F(CCF)	F(CCF)	109.5190	0.000	1	109.5190	0.000	1	110.1791	9.967	54	110.6077	14.581	58	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	3:1:1:	3:	3:	C-3:F-1:F-1:	C-3:	C-3:	C(CCW)(F)2	F(CCF)	F(CCF)	C(CCW)(F)2	F(CCF)	F(CCF)	106.8270	0.000	1	106.8270	0.000	1	110.1791	9.967	54	110.6077	14.581	58	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	3:1:1:	3:	3:	C-3:F-1:F-1:	C-3:	C-3:	C(CC[5]H)(F)2	F(CCF)	F(CCF)	C(CC[5]H)(F)2	F(CCF)	F(CCF)	108.8230	0.000	1	108.8230	0.000	1	110.1791	9.967	54	110.6077	14.581	58	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	3:1:1:	3:	3:	C-3:F-1:F-1:	C-3:	C-3:	C(CC[5a]H)(F)2	F(CCF)	F(CCF)	C(CC[5a]H)(F)2	F(CCF)	F(CCF)	108.2510	0.000	1	108.2510	0.000	1	110.1791	9.967	54	110.6077	14.581	58	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	3:1:1:	3:	3:	C-3:F-1:F-1:	C-3:	C-3:	C(CC[6a]O)(F)2	F(CCF)	F(CCF)	C(CC[6a]O)(F)2	F(CCF)	F(CCF)	109.1650	0.107	2	109.1650	0.012	2	110.1791	9.967	54	110.6077	14.581	58	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	3:1:1:	3:	3:	C-3:F-1:F-1:	C-3:	C-3:	C(CFO)(F)2	F(CCF)	F(CCF)	C(CFO)(F)2	F(CCF)	F(CCF)	111.9215	0.139	2	111.9215	0.019	2	110.1791	9.967	54	110.6077	14.581	58	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	3:1:1:	3:	3:	C-3:F-1:F-1:	C-3:	C-3:	C(CFP)(F)2	F(CCF)	F(CCF)	C(CFP)(F)2	F(CCF)	F(CCF)	110.5569	1.329	24	110.5569	1.765	24	110.1791	9.967	54	110.6077	14.581	58	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	3:1:1:	3:	3:	C-3:F-1:F-1:	C-3:	C-3:	C(CFS)(F)2	F(CCF)	F(CCF)	C(CFS)(F)2	F(CCF)	F(CCF)	126.4100	0.000	1	126.4100	0.000	1	110.1791	9.967	54	110.6077	14.581	58	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	3:1:1:	3:	3:	C-3:F-1:F-1:	C-3:	C-3:	C(CMnC)(F)2	F(CCF)	F(CCF)	C(CMnC)(F)2	F(CCF)	F(CCF)	107.2520	0.620	3	107.2520	0.385	3	110.1791	9.967	54	110.6077	14.581	58	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	3:1:1:	3:	3:	C-3:F-1:F-1:	C-3:	C-3:	C(CMoC)(F)2	F(CCF)	F(CCF)	C(CMoC)(F)2	F(CCF)	F(CCF)	106.3517	1.038	3	106.3517	1.077	3	110.1791	9.967	54	110.6077	14.581	58	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	3:1:1:	3:	3:	C-3:F-1:F-1:	C-3:	C-3:	C(COO)(F)2	F(CCF)	F(CCF)	C(COO)(F)2	F(CCF)	F(CCF)	116.6090	3.272	2	116.6090	10.709	2	110.1791	9.967	54	110.6077	14.581	58	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	3:1:1:	3:	3:	C-3:F-1:F-1:	C-3:	C-3:	C(CPdF)(F)2	F(CCF)	F(CCF)	C(CPdF)(F)2	F(CCF)	F(CCF)	111.3770	1.660	2	111.3770	2.757	2	110.1791	9.967	54	110.6077	14.581	58	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	3:1:1:	3:	3:	C-3:F-1:F-1:	C-3:	C-3:	C(CTiF)(F)2	F(CCF)	F(CCF)	C(CTiF)(F)2	F(CCF)	F(CCF)	108.5430	0.000	1	108.5430	0.000	1	110.1791	9.967	54	110.6077	14.581	58	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	3:1:1:	3:	3:	C[4]-3:F-1:F-1:	C-3:	C-3:	C(C[4]C[4]2)(F)2	F(CC[4]F)	F(CC[4]F)	C(C[4]C[4]2)(F)2	F(CC[4]F)	F(CC[4]F)	111.5825	0.060	2	111.5825	0.004	2	111.5825	0.004	2	110.6077	14.581	58	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	3:1:1:	3:	3:	C[6a]-3:F-1:F-1:	C-3:	C-3:	C(C[6a]C[6a]2)(F)2	F(CC[6a]F)	F(CC[6a]F)	C(C[6a]C[6a]2)(F)2	F(CC[6a]F)	F(CC[6a]F)	121.2055	8.148	2	121.2055	66.390	2	121.2055	66.390	2	110.6077	14.581	58	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	4:1:1:	3:	3:	C-4:F-1:F-1:	C-3:	C-3:	C(CCCO)(F)2	F(CCF)	F(CCF)	C(CCCO)(F)2	F(CCF)	F(CCF)	101.6903	18.062	2	101.6903	326.230	2	101.8722	111.521	4	110.8144	72.583	26	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	4:1:1:	3:	3:	C-4:F-1:F-1:	C-3:	C-3:	C(CCFF)(F)2	F(CCF)	F(CCF)	C(CCFF)(F)2	F(CCF)	F(CCF)	100.0290	0.000	1	100.0290	0.000	1	101.8722	111.521	4	110.8144	72.583	26	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	4:1:1:	3:	3:	C-4:F-1:F-1:	C-3:	C-3:	C(CF3)(F)2	F(CCF)	F(CCF)	C(CF3)(F)2	F(CCF)	F(CCF)	104.0790	0.000	1	104.0790	0.000	1	101.8722	111.521	4	110.8144	72.583	26	110.8164	37.811	99	110.8164	37.811	99
930	830	830	0:SP2_SP-NON_SP-NON	C	F	F	4:1:1:	3:	3:	S-4:F-1:F-1:	C-3:	C-3:	C(SO3)(F)2	F(CFS)	F(CFS)	C(SO3)(F)2	F(CFS)	F(CFS)	112.4403	7.244	22	112.4403	52.476	22	112.4403	52.476	22	110.8144	72.583	26	110.8164	37.811	99	110.8164	37.811	99
930	830	846	0:SP2_SP-NON_SP2	C	F	C[4]	3:1:1:	3:	4:3:3:	C[4]-3:F-1:F-1:	C-3:	C[4]-4:C[4]-3:C-3:	C(C[4]C[4]2)(F)2	F(CC[4]F)	C[4](C[4]C[4]FF)(C[4]C[4]C)(CFF)	C(C[4]C[4]2)(F)2	F(CC[4]F)	C[4](C[4]C[4]FF)(C[4]C[4]C)(CFF){2|F<1>}	124.2085	0.856	4	124.2085	0.732	4	124.2085	0.732	4	124.2085	0.732	4	124.2085	0.732	4	124.2085	0.732	4
930	830	863	0:SP2_SP-NON_SP2	C	F	O	1:1:1:	3:	3:	F-1:F-1:O-1:	C-3:	C-3:	C(F)2(O)	F(CFO)	O(CFF)	C(F)2(O)	F(CFO)	O(CFF)	119.3440	3.077	2	119.3440	9.470	2	119.3440	9.470	2	119.3440	9.470	2	119.3213	9.018	17	119.3213	9.018	17
930	830	863	0:SP2_SP-NON_SP2	C	F	O	2:1:1:	3:	3:	N-2:F-1:O-1:	C-3:	C-3:	C(NS)(F)(O)	F(CNO)	O(CFN)	C(NS)(F)(O)	F(CNO)	O(CFN)	118.4016	3.081	7	118.4016	9.492	7	118.4016	9.492	7	119.7793	14.874	9	119.3213	9.018	17	119.3213	9.018	17
930	830	863	0:SP2_SP-NON_SP2	C	F	O	2:1:1:	3:	3:	O-2:F-1:O-1:	C-3:	C-3:	C(OS)(F)(O)	F(COO)	O(CFO)	C(OS)(F)(O)	F(COO)	O(CFO)	125.6600	0.000	1	125.6600	0.000	1	125.6600	0.000	1	119.7793	14.874	9	119.3213	9.018	17	119.3213	9.018	17
930	830	863	0:SP2_SP-NON_SP2	C	F	O	2:1:1:	3:	3:	S-2:F-1:O-1:	C-3:	C-3:	C(SC)(F)(O)	F(COS)	O(CFS)	C(SC)(F)(O)	F(COS)	O(CFS)	123.5430	0.000	1	123.5430	0.000	1	123.5430	0.000	1	119.7793	14.874	9	119.3213	9.018	17	119.3213	9.018	17
930	830	863	0:SP2_SP-NON_SP2	C	F	O	3:1:1:	3:	3:	C-3:F-1:O-1:	C-3:	C-3:	C(CCH)(F)(O)	F(CCO)	O(CCF)	C(CCH)(F)(O)	F(CCO)	O(CCF)	117.4380	0.000	1	117.4380	0.000	1	117.4380	0.000	1	117.7057	0.238	4	119.3213	9.018	17	119.3213	9.018	17
930	830	863	0:SP2_SP-NON_SP2	C	F	O	3:1:1:	3:	3:	C[6a]-3:F-1:O-1:	C-3:	C-3:	C(C[6a]C[6a]2)(F)(O)	F(CC[6a]O)	O(CC[6a]F)	C(C[6a]C[6a]2)(F)(O)	F(CC[6a]O)	O(CC[6a]F)	117.7950	0.556	3	117.7950	0.309	3	117.7950	0.309	3	117.7057	0.238	4	119.3213	9.018	17	119.3213	9.018	17
930	830	863	0:SP2_SP-NON_SP2	C	F	O	4:1:1:	3:	3:	C[5]-4:F-1:O-1:	C-3:	C-3:	C(C[5]C[5]N[5]H)(F)(O)	F(CC[5]O)	O(CC[5]F)	C(C[5]C[5]N[5]H)(F)(O)	F(CC[5]O)	O(CC[5]F)	120.4685	0.397	2	120.4685	0.157	2	120.4685	0.157	2	120.4685	0.157	2	119.3213	9.018	17	119.3213	9.018	17
930	830	893	0:SP2_SP-NON_SP2	C	F	O	2:1:1:	3:	4:3:	O-2:F-1:O-1:	C-3:	S-4:C-3:	C(OS)(F)(O)	F(COO)	O(SCOO)(CFO)	C(OS)(F)(O)	F(COO)	O(SCOO)(CFO)	106.3330	0.000	1	106.3330	0.000	1	106.3330	0.000	1	106.3330	0.000	1	113.3220	15.686	5	113.3220	15.686	5
930	830	893	0:SP2_SP-NON_SP2	C	F	O	2:3:1:	3:	3:3:	O-2:C-3:F-1:	C-3:	C[6a]-3:C-3:	C(OC[6a])(CFF)(F)	F(CCO)	O(C[6a]C[6a]2)(CCF)	C(OC[6a])(CFF)(F)	F(CCO)	O(C[6a]C[6a]2)(CCF)	115.6470	0.399	2	115.6470	0.159	2	115.0692	0.562	4	115.0692	0.562	4	113.3220	15.686	5	113.3220	15.686	5
930	830	893	0:SP2_SP-NON_SP2	C	F	O	2:3:1:	3:	3:3:	O-2:C-3:F-1:	C-3:	C[6a]-3:C-3:	C(OC[6a])(CFO)(F)	F(CCO)	O(C[6a]C[6a]2)(CCF)	C(OC[6a])(CFO)(F)	F(CCO)	O(C[6a]C[6a]2)(CCF)	114.4915	0.436	2	114.4915	0.190	2	115.0692	0.562	4	115.0692	0.562	4	113.3220	15.686	5	113.3220	15.686	5
930	830	909	0:SP2_SP-NON_SP2	C	F	S	2:1:1:	3:	3:2:	S-2:F-1:O-1:	C-3:	C-3:C-2:	C(SC)(F)(O)	F(COS)	S(CFO)(CN)	C(SC)(F)(O)	F(COS)	S(CFO)(CN)	106.9520	0.000	1	106.9520	0.000	1	106.9520	0.000	1	106.9520	0.000	1	112.5165	93.542	4	112.5165	93.542	4
930	830	909	0:SP2_SP-NON_SP2	C	F	S	2:1:1:	3:	3:3:	S-2:F-1:F-1:	C-3:	C[6a]-3:C-3:	C(SC[6a])(F)2	F(CFS)	S(C[6a]C[6a]2)(CFF)	C(SC[6a])(F)2	F(CFS)	S(C[6a]C[6a]2)(CFF)	108.0555	0.035	2	108.0555	0.001	2	108.0555	0.001	2	108.0555	0.001	2	112.5165	93.542	4	112.5165	93.542	4
930	830	909	0:SP2_SP-NON_SP2	C	F	S	2:3:1:	3:	3:3:	S-2:C-3:F-1:	C-3:	C[6a]-3:C-3:	C(SC[6a])(CFF)(F)	F(CCS)	S(C[6a]C[6a]2)(CCF)	C(SC[6a])(CFF)(F)	F(CCS)	S(C[6a]C[6a]2)(CCF)	127.0030	0.000	1	127.0030	0.000	1	127.0030	0.000	1	127.0030	0.000	1	112.5165	93.542	4	112.5165	93.542	4
930	830	924	0:SP2_SP-NON_SP-NON	C	F	Br	2:1:1:	3:	3:	P-2:Br-1:F-1:	C-3:	C-3:	C(PC[6a])(Br)(F)	F(CBrP)	Br(CFP)	C(PC[6a])(Br)(F)	F(CBrP)	Br(CFP)	110.0820	0.000	1	110.0820	0.000	1	110.0820	0.000	1	110.0820	0.000	1	110.0715	0.000	2	110.0715	0.000	2
930	830	924	0:SP2_SP-NON_SP-NON	C	F	Br	3:1:1:	3:	3:	C-3:Br-1:F-1:	C-3:	C-3:	C(CC[6a]C)(Br)(F)	F(CBrC)	Br(CCF)	C(CC[6a]C)(Br)(F)	F(CBrC)	Br(CCF)	110.0610	0.000	1	110.0610	0.000	1	110.0610	0.000	1	110.0610	0.000	1	110.0715	0.000	2	110.0715	0.000	2
930	830	930	0:SP2_SP-NON_SP2	C	F	C	2:3:1:	3:	2:3:1:	O-2:C-3:F-1:	C-3:	O-2:C-3:F-1:	C(OC[6a])(CFO)(F)	F(CCO)	C(OC[6a])(CFO)(F)	C(OC[6a])(CFO)(F)	F(CCO)	C(OC[6a])(CFO)(F)	114.2785	6.464	2	114.2785	41.779	2	114.2785	41.779	2	114.2785	41.779	2	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	2:3:1:	3:	3:1:1:	O-2:C-3:F-1:	C-3:	C-3:F-1:F-1:	C(OC[6a])(CFF)(F)	F(CCO)	C(CFO)(F)2	C(OC[6a])(CFF)(F)	F(CCO)	C(CFO)(F)2	119.6655	0.241	2	119.6655	0.058	2	119.6655	0.058	2	120.0497	0.472	3	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	2:3:1:	3:	3:1:1:	S-2:C-3:F-1:	C-3:	C-3:F-1:F-1:	C(SC[6a])(CFF)(F)	F(CCS)	C(CFS)(F)2	C(SC[6a])(CFF)(F)	F(CCS)	C(CFS)(F)2	120.8180	0.000	1	120.8180	0.000	1	120.8180	0.000	1	120.0497	0.472	3	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	2:3:1:	C-3:F-1:F-1:	C-3:	O-2:C-3:F-1:	C(CFO)(F)2	F(CCF)	C(OC[6a])(CFF)(F)	C(CFO)(F)2	F(CCF)	C(OC[6a])(CFF)(F)	123.9930	0.295	4	123.9930	0.087	4	123.9930	0.087	4	121.5922	16.359	6	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	2:3:1:	C-3:F-1:F-1:	C-3:	S-2:C-3:F-1:	C(CFS)(F)2	F(CCF)	C(SC[6a])(CFF)(F)	C(CFS)(F)2	F(CCF)	C(SC[6a])(CFF)(F)	116.7905	3.516	2	116.7905	12.365	2	116.7905	12.365	2	121.5922	16.359	6	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	3:1:1:	C-3:F-1:F-1:	C-3:	C-3:O-1:O-1:	C(COO)(F)2	F(CCF)	C(CFF)(O)2	C(COO)(F)2	F(CCF)	C(CFF)(O)2	114.2450	0.044	2	114.2450	0.002	2	114.2450	0.002	2	114.2450	0.002	2	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	3:2:1:	C-3:F-1:F-1:	C-3:	C-3:C-2:H-1:	C(CCH)(F)2	F(CCF)	C(CFF)(CC)(H)	C(CCH)(F)2	F(CCF)	C(CFF)(CC)(H)	125.2785	0.316	2	125.2785	0.100	2	125.2785	0.100	2	125.2785	0.100	2	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	3:2:2:	C-3:F-1:F-1:	C-3:	C-3:O-2:O-2:	C(COO)(F)2	F(CCF)	C(CFF)(OPd)2	C(COO)(F)2	F(CCF)	C(CFF)(OPd)2	116.2285	0.005	2	116.2285	0.000	2	116.2285	0.000	2	116.2285	0.000	2	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	3:2:3:	C-3:F-1:F-1:	C-3:	C[6a]-3:O-2:C-3:	C(CC[6a]O)(F)2	F(CCF)	C(C[6a]C[6a]2)(OSi[4])(CFF)	C(CC[6a]O)(F)2	F(CCF)	C(C[6a]C[6a]2)(OSi[4])(CFF)	125.4190	1.879	2	125.4190	3.532	2	125.4190	3.532	2	125.4190	3.532	2	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	3:3:1:	C-3:F-1:F-1:	C-3:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(F)2	F(CCF)	C(C[5a]C[5a,6a]C[5a])(CFF)(H)	C(CC[5a]H)(F)2	F(CCF)	C(C[5a]C[5a,6a]C[5a])(CFF)(H)	125.8730	0.564	2	125.8730	0.318	2	125.8730	0.318	2	123.3859	13.798	11	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	3:3:1:	C-3:F-1:F-1:	C-3:	P-3:C-3:F-1:	C(CFP)(F)2	F(CCF)	C(PC[6a]C)(CFF)(F)	C(CFP)(F)2	F(CCF)	C(PC[6a]C)(CFF)(F)	124.5907	0.261	7	124.5907	0.068	7	124.5907	0.068	7	123.3859	13.798	11	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	3:3:1:	C-3:F-1:H-1:	C-3:	C-3:C-3:F-1:	C(CCF)(F)(H)	F(CCH)	C(CC[6a]O)(CFH)(F)	C(CCF)(F)(H)	F(CCH)	C(CC[6a]O)(CFH)(F)	120.2060	0.000	1	120.2060	0.000	1	120.2060	0.000	1	123.3859	13.798	11	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	3:3:1:	C-3:F-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(F)(O)	F(CCO)	C(CCO)(CFO)(H)	C(CCH)(F)(O)	F(CCO)	C(CCO)(CFO)(H)	113.1580	0.000	1	113.1580	0.000	1	113.1580	0.000	1	123.3859	13.798	11	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	3:3:2:	C-3:F-1:F-1:	C-3:	C[6a]-3:C-3:O-2:	C(CC[6a]O)(F)2	F(CCF)	C(C[6a]C[6a]2)(CFF)(OTi)	C(CC[6a]O)(F)2	F(CCF)	C(C[6a]C[6a]2)(CFF)(OTi)	125.3790	1.923	2	125.3790	3.699	2	125.3790	3.699	2	124.2477	5.689	3	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	3:3:2:	C-3:F-1:H-1:	C-3:	C[6a]-3:C-3:O-2:	C(CC[6a]O)(F)(H)	F(CCH)	C(C[6a]C[6a]2)(CFH)(OS)	C(CC[6a]O)(F)(H)	F(CCH)	C(C[6a]C[6a]2)(CFH)(OS)	121.9850	0.000	1	121.9850	0.000	1	121.9850	0.000	1	124.2477	5.689	3	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	3:3:3:	C-3:F-1:H-1:	C-3:	C[6a]-3:C-3:N-3:	C(CC[6a]N)(F)(H)	F(CCH)	C(C[6a]C[6a]2)(CFH)(NCH)	C(CC[6a]N)(F)(H)	F(CCH)	C(C[6a]C[6a]2)(CFH)(NCH)	122.4355	0.640	2	122.4355	0.410	2	122.4355	0.410	2	122.4355	0.410	2	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	3:4:3:	C-3:Br-1:F-1:	C-3:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(Br)(F)	F(CBrC)	C(C[6a]C[6a]2)(CBrHH)(CBrF)	C(CC[6a]C)(Br)(F)	F(CBrC)	C(C[6a]C[6a]2)(CBrHH)(CBrF)	122.5010	0.000	1	122.5010	0.000	1	122.5010	0.000	1	124.3118	1.895	6	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	3:4:3:	C-3:F-1:F-1:	C-3:	N-3:C-4:C-3:	C(CCN)(F)2	F(CCF)	C(NC[6a]Si[4])(CF3)(CFF)	C(CCN)(F)2	F(CCF)	C(NC[6a]Si[4])(CF3)(CFF)	125.1870	0.305	4	125.1870	0.093	4	125.1870	0.093	4	124.3118	1.895	6	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	3:4:3:	C-3:F-1:H-1:	C-3:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(F)(H)	F(CCH)	C(C[6a]C[6a]2)(CN[6]HH)(CFH)	C(CC[6a]C)(F)(H)	F(CCH)	C(C[6a]C[6a]2)(CN[6]HH)(CFH)	122.6220	0.000	1	122.6220	0.000	1	122.6220	0.000	1	124.3118	1.895	6	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	4:3:1:	C-3:F-1:F-1:	C-3:	C-4:C-3:F-1:	C(CCF)(F)2	F(CCF)	C(CCHH)(CFF)(F)	C(CCF)(F)2	F(CCF)	C(CCHH)(CFF)(F)	125.4410	1.150	2	125.4410	1.322	2	125.4410	1.322	2	124.8995	2.141	55	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	4:3:1:	C-3:F-1:F-1:	C-3:	C-4:C-3:H-1:	C(CCH)(F)2	F(CCF)	C(CB[5]CH)(CFF)(H)	C(CCH)(F)2	F(CCF)	C(CB[5]CH)(CFF)(H)	125.4530	2.232	4	125.4530	4.983	4	125.7552	1.922	10	124.8995	2.141	55	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	4:3:1:	C-3:F-1:F-1:	C-3:	C-4:C-3:H-1:	C(CCH)(F)2	F(CCF)	C(CC[6a]CH)(CFF)(H)	C(CCH)(F)2	F(CCF)	C(CC[6a]CH)(CFF)(H)	125.7485	0.721	2	125.7485	0.519	2	125.7552	1.922	10	124.8995	2.141	55	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	4:3:1:	C-3:F-1:F-1:	C-3:	C-4:C-3:H-1:	C(CCH)(F)2	F(CCF)	C(CGeHH)(CFF)(H)	C(CCH)(F)2	F(CCF)	C(CGeHH)(CFF)(H)	126.2745	0.111	2	126.2745	0.012	2	125.7552	1.922	10	124.8995	2.141	55	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	4:3:1:	C-3:F-1:F-1:	C-3:	C-4:C-3:H-1:	C(CCH)(F)2	F(CCF)	C(CSiCH)(CFF)(H)	C(CCH)(F)2	F(CCF)	C(CSiCH)(CFF)(H)	125.8470	0.949	2	125.8470	0.900	2	125.7552	1.922	10	124.8995	2.141	55	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	4:3:1:	C-3:F-1:F-1:	C-3:	C[5]-4:C-3:H-1:	C(CC[5]H)(F)2	F(CCF)	C(C[5]C[5]2H)(CFF)(H)	C(CC[5]H)(F)2	F(CCF)	C(C[5]C[5]2H)(CFF)(H)	125.5745	0.353	2	125.5745	0.125	2	125.5745	0.125	2	124.8995	2.141	55	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	4:3:1:	C-3:F-1:F-1:	C-3:	P-4:C-3:F-1:	C(CFP)(F)2	F(CCF)	C(PCCS)(CFF)(F)	C(CFP)(F)2	F(CCF)	C(PCCS)(CFF)(F)	124.9970	1.428	2	124.9970	2.040	2	124.7280	1.790	40	124.8995	2.141	55	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	4:3:1:	C-3:F-1:F-1:	C-3:	P-4:C-3:F-1:	C(CFP)(F)2	F(CCF)	C(PC[6]2Pd)(CFF)(F)	C(CFP)(F)2	F(CCF)	C(PC[6]2Pd)(CFF)(F)	124.4213	0.957	4	124.4213	0.916	4	124.7280	1.790	40	124.8995	2.141	55	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	4:3:1:	C-3:F-1:F-1:	C-3:	P-4:C-3:F-1:	C(CFP)(F)2	F(CCF)	C(PC[6]2Pt)(CFF)(F)	C(CFP)(F)2	F(CCF)	C(PC[6]2Pt)(CFF)(F)	124.1955	1.401	4	124.1955	1.961	4	124.7280	1.790	40	124.8995	2.141	55	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	4:3:1:	C-3:F-1:F-1:	C-3:	P-4:C-3:F-1:	C(CFP)(F)2	F(CCF)	C(PC[6a]2Pt)(CFF)(F)	C(CFP)(F)2	F(CCF)	C(PC[6a]2Pt)(CFF)(F)	124.9905	2.296	4	124.9905	5.273	4	124.7280	1.790	40	124.8995	2.141	55	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	4:3:1:	C-3:F-1:F-1:	C-3:	P-4:C-3:F-1:	C(CFP)(F)2	F(CCF)	C(PC[6a]2Rh)(CFF)(F)	C(CFP)(F)2	F(CCF)	C(PC[6a]2Rh)(CFF)(F)	126.1008	1.743	4	126.1008	3.037	4	124.7280	1.790	40	124.8995	2.141	55	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	4:3:1:	C-3:F-1:F-1:	C-3:	P-4:C-3:F-1:	C(CFP)(F)2	F(CCF)	C(PC[6a]PtC)(CFF)(F)	C(CFP)(F)2	F(CCF)	C(PC[6a]PtC)(CFF)(F)	124.4147	1.242	8	124.4147	1.543	8	124.7280	1.790	40	124.8995	2.141	55	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	4:3:1:	C-3:F-1:F-1:	C-3:	P-4:C-3:F-1:	C(CFP)(F)2	F(CCF)	C(PPdCC)(CFF)(F)	C(CFP)(F)2	F(CCF)	C(PPdCC)(CFF)(F)	124.4905	0.710	4	124.4905	0.504	4	124.7280	1.790	40	124.8995	2.141	55	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	4:3:1:	C-3:F-1:F-1:	C-3:	P-4:C-3:F-1:	C(CFP)(F)2	F(CCF)	C(PPtCC)(CFF)(F)	C(CFP)(F)2	F(CCF)	C(PPtCC)(CFF)(F)	124.7014	1.127	10	124.7014	1.269	10	124.7280	1.790	40	124.8995	2.141	55	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	4:3:1:	C-3:F-1:H-1:	C-3:	Ge-4:C-3:F-1:	C(CGeF)(F)(H)	F(CCH)	C(GeC[6a]3)(CFH)(F)	C(CGeF)(F)(H)	F(CCH)	C(GeC[6a]3)(CFH)(F)	120.7680	0.000	1	120.7680	0.000	1	120.7680	0.000	1	124.8995	2.141	55	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	4:3:2:	C-3:F-1:F-1:	C-3:	C-4:C-3:C-2:	C(CCC)(F)2	F(CCF)	C(CCHH)(CFF)(CC)	C(CCC)(F)2	F(CCF)	C(CCHH)(CFF)(CC)	125.5630	0.211	2	125.5630	0.044	2	125.5630	0.044	2	125.4018	0.128	4	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:1:1:	3:	4:3:2:	C-3:F-1:F-1:	C-3:	C-4:C-3:O-2:	C(CCO)(F)2	F(CCF)	C(CC[6a]HO)(CFF)(OC)	C(CCO)(F)2	F(CCF)	C(CC[6a]HO)(CFF)(OC)	125.2405	0.486	2	125.2405	0.236	2	125.2405	0.236	2	125.4018	0.128	4	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:2:1:	3:	3:2:1:	C-3:C-2:F-1:	C-3:	C-3:N-2:F-1:	C(CFN)(CC)(F)	F(CCC)	C(CCF)(NC)(F)	C(CFN)(CC)(F)	F(CCC)	C(CCF)(NC)(F)	116.0320	0.000	1	116.0320	0.000	1	116.0320	0.000	1	117.6395	5.168	2	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:2:1:	3:	3:2:1:	C-3:N-2:F-1:	C-3:	C-3:C-2:F-1:	C(CCF)(NC)(F)	F(CCN)	C(CFN)(CC)(F)	C(CCF)(NC)(F)	F(CCN)	C(CFN)(CC)(F)	119.2470	0.000	1	119.2470	0.000	1	119.2470	0.000	1	117.6395	5.168	2	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:2:1:	3:	3:3:1:	C-3:N-2:F-1:	C-3:	C[6a]-3:C-3:F-1:	C(CC[6a]F)(NC)(F)	F(CCN)	C(C[6a]C[6a]2)(CFN)(F)	C(CC[6a]F)(NC)(F)	F(CCN)	C(C[6a]C[6a]2)(CFN)(F)	120.9280	0.000	1	120.9280	0.000	1	120.9280	0.000	1	120.9280	0.000	1	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:2:1:	3:	4:3:1:	C-3:N-2:F-1:	C-3:	C-4:C-3:F-1:	C(CCF)(NC)(F)	F(CCN)	C(CCo2C)(CFN)(F)	C(CCF)(NC)(F)	F(CCN)	C(CCo2C)(CFN)(F)	120.8472	1.547	5	120.8472	2.393	5	120.8472	2.393	5	120.8472	2.393	5	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:1:1:	C-3:C-3:F-1:	C-3:	C-3:F-1:H-1:	C(CC[6a]O)(CFH)(F)	F(CCC)	C(CCF)(F)(H)	C(CC[6a]O)(CFH)(F)	F(CCC)	C(CCF)(F)(H)	118.8380	0.000	1	118.8380	0.000	1	118.8380	0.000	1	116.1496	2.347	5	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:1:1:	P-3:C-3:F-1:	C-3:	C-3:F-1:F-1:	C(PC[6a]C)(CFF)(F)	F(CCP)	C(CFP)(F)2	C(PC[6a]C)(CFF)(F)	F(CCP)	C(CFP)(F)2	115.4775	0.343	4	115.4775	0.117	4	115.4775	0.117	4	116.1496	2.347	5	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:2:1:	C-3:C-3:F-1:	C-3:	C-3:O-2:O-1:	C(CC[3]H)(COO)(F)	F(CCC)	C(CCF)(OC)(O)	C(CC[3]H)(COO)(F)	F(CCC)	C(CCF)(OC)(O)	112.6830	0.000	1	112.6830	0.000	1	113.1265	0.393	2	116.8620	9.481	6	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:2:1:	C-3:C-3:F-1:	C-3:	C-3:O-2:O-1:	C(CC[6a]C)(COO)(F)	F(CCC)	C(CCF)(OC)(O)	C(CC[6a]C)(COO)(F)	F(CCC)	C(CCF)(OC)(O)	113.5700	0.000	1	113.5700	0.000	1	113.1265	0.393	2	116.8620	9.481	6	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:2:1:	C[6]-3:C-3:F-1:	C-3:	C-3:O-2:O-1:	C(C[6]C[6,6a]N[6])(COO)(F)	F(CC[6]C)	C(CC[6]F)(OC)(O)	C(C[6]C[6,6a]N[6])(COO)(F)	F(CC[6]C)	C(CC[6]F)(OC)(O)	118.1860	0.000	1	118.1860	0.000	1	118.1860	0.000	1	116.8620	9.481	6	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:2:1:	C[6a]-3:C-3:F-1:	C-3:	C-3:N-2:F-1:	C(C[6a]C[6a]2)(CFN)(F)	F(CC[6a]C)	C(CC[6a]F)(NC)(F)	C(C[6a]C[6a]2)(CFN)(F)	F(CC[6a]C)	C(CC[6a]F)(NC)(F)	117.1520	0.000	1	117.1520	0.000	1	117.1520	0.000	1	116.8620	9.481	6	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:2:1:	C[6a]-3:C-3:F-1:	C-3:	C-3:O-2:H-1:	C(C[6a]C[6a]2)(CHO)(F)	F(CC[6a]C)	C(CC[6a]F)(OS)(H)	C(C[6a]C[6a]2)(CHO)(F)	F(CC[6a]C)	C(CC[6a]F)(OS)(H)	119.5510	0.000	1	119.5510	0.000	1	119.5510	0.000	1	116.8620	9.481	6	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:2:1:	N[5a]-3:C-3:F-1:	C-3:	C-3:N-2:H-1:	C(N[5a]C[5a]2)(CHN)(F)	F(CN[5a]C)	C(CN[5a]F)(NC)(H)	C(N[5a]C[5a]2)(CHN)(F)	F(CN[5a]C)	C(CN[5a]F)(NC)(H)	120.0300	0.000	1	120.0300	0.000	1	120.0300	0.000	1	116.8620	9.481	6	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	C-3:C-3:F-1:	C-3:	C-3:C-3:F-1:	C(CCF)(CCH)(F)	F(CCC)	C(CCF)(CCH)(F)	C(CCF)(CCH)(F)	F(CCC)	C(CCF)(CCH)(F)	113.7110	0.373	4	113.7110	0.139	4	115.1497	5.984	16	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	C-3:C-3:F-1:	C-3:	C-3:C-3:F-1:	C(CCF)2(F)	F(CCC)	C(CCF)2(F)	C(CCF)2(F)	F(CCC)	C(CCF)2(F)	118.8748	1.270	4	118.8748	1.613	4	115.1497	5.984	16	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	C-3:C-3:F-1:	C-3:	C-3:C-3:F-1:	C(CCF)2(F)	F(CCC)	C(CC[5a]F)(CCF)(F)	C(CCF)2(F)	F(CCC)	C(CC[5a]F)(CCF)(F)	114.5510	0.000	1	114.5510	0.000	1	115.1497	5.984	16	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	C-3:C-3:F-1:	C-3:	C-3:C-3:F-1:	C(CCF)2(F)	F(CCC)	C(CC[6a]F)(CCF)(F)	C(CCF)2(F)	F(CCC)	C(CC[6a]F)(CCF)(F)	113.5650	0.016	2	113.5650	0.000	2	115.1497	5.984	16	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	C-3:C-3:F-1:	C-3:	C-3:C-3:F-1:	C(CCF)2(F)	F(CCC)	C(CN[5a]F)(CCF)(F)	C(CCF)2(F)	F(CCC)	C(CN[5a]F)(CCF)(F)	115.4140	0.000	1	115.4140	0.000	1	115.1497	5.984	16	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	C-3:C-3:F-1:	C-3:	C-3:C-3:F-1:	C(CC[5a]F)(CCF)(F)	F(CCC)	C(CCF)2(F)	C(CC[5a]F)(CCF)(F)	F(CCC)	C(CCF)2(F)	114.6060	0.000	1	114.6060	0.000	1	115.1497	5.984	16	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	C-3:C-3:F-1:	C-3:	C-3:C-3:F-1:	C(CC[6a]F)(CCF)(F)	F(CCC)	C(CCF)2(F)	C(CC[6a]F)(CCF)(F)	F(CCC)	C(CCF)2(F)	112.4485	0.530	2	112.4485	0.281	2	115.1497	5.984	16	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	C-3:C-3:F-1:	C-3:	C-3:C-3:F-1:	C(CN[5a]F)(CCF)(F)	F(CCC)	C(CCF)2(F)	C(CN[5a]F)(CCF)(F)	F(CCC)	C(CCF)2(F)	115.4550	0.000	1	115.4550	0.000	1	115.1497	5.984	16	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	C-3:C-3:F-1:	C-3:	C-3:C-3:H-1:	C(CCF)(CCH)(F)	F(CCC)	C(CCF)(CCO)(H)	C(CCF)(CCH)(F)	F(CCC)	C(CCF)(CCO)(H)	109.1455	0.412	4	109.1455	0.169	4	109.1455	0.169	4	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	C-3:C-3:F-1:	C-3:	C[5a]-3:C-3:F-1:	C(CC[5a]F)(CCF)(F)	F(CCC)	C(C[5a]C[5a]N[5a])(CCF)(F)	C(CC[5a]F)(CCF)(F)	F(CCC)	C(C[5a]C[5a]N[5a])(CCF)(F)	118.7980	0.000	1	118.7980	0.000	1	118.7980	0.000	1	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	C-3:C-3:F-1:	C-3:	C[6a]-3:C-3:F-1:	C(CC[6a]F)(CCF)(F)	F(CCC)	C(C[6a]C[6a]2)(CCF)(F)	C(CC[6a]F)(CCF)(F)	F(CCC)	C(C[6a]C[6a]2)(CCF)(F)	118.4935	0.291	2	118.4935	0.084	2	118.4935	0.084	2	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	C-3:C-3:F-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CCH)(F)	F(CCC)	C(C[6a]C[6a]2)(CCF)(O)	C(CC[6a]O)(CCH)(F)	F(CCC)	C(C[6a]C[6a]2)(CCF)(O)	112.0390	0.000	1	112.0390	0.000	1	116.0807	10.024	4	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	C-3:C-3:F-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CFH)(F)	F(CCC)	C(C[6a]C[6a]2)(CCF)(O)	C(CC[6a]O)(CFH)(F)	F(CCC)	C(C[6a]C[6a]2)(CCF)(O)	115.0950	0.000	1	115.0950	0.000	1	116.0807	10.024	4	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	C-3:C-3:F-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)2(F)	F(CCC)	C(C[6a]C[6a]2)(CCF)(O)	C(CC[6a]O)2(F)	F(CCC)	C(C[6a]C[6a]2)(CCF)(O)	118.5945	0.356	2	118.5945	0.127	2	116.0807	10.024	4	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	C-3:C-3:F-1:	C-3:	N-3:C-3:O-1:	C(CC[6a]C)(CNO)(F)	F(CCC)	C(NC[6a]2)(CCF)(O)	C(CC[6a]C)(CNO)(F)	F(CCC)	C(NC[6a]2)(CCF)(O)	113.5560	0.000	1	113.5560	0.000	1	113.5560	0.000	1	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	C-3:C-3:F-1:	C-3:	N[5a]-3:C-3:F-1:	C(CN[5a]F)(CCF)(F)	F(CCC)	C(N[5a]C[5a]2)(CCF)(F)	C(CN[5a]F)(CCF)(F)	F(CCC)	C(N[5a]C[5a]2)(CCF)(F)	119.0870	0.000	1	119.0870	0.000	1	119.0870	0.000	1	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	C-3:N-3:F-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(NCS)(F)	F(CCN)	C(C[6a]C[6a]2)(CFN)(H)	C(CC[6a]H)(NCS)(F)	F(CCN)	C(C[6a]C[6a]2)(CFN)(H)	117.4220	0.000	1	117.4220	0.000	1	119.1970	6.301	2	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	C-3:N-3:F-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(NCS)(F)	F(CCN)	C(C[6a]C[6a]N[6a])(CFN)(H)	C(CC[6a]H)(NCS)(F)	F(CCN)	C(C[6a]C[6a]N[6a])(CFN)(H)	120.9720	0.000	1	120.9720	0.000	1	119.1970	6.301	2	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	C-3:N-3:F-1:	C-3:	C[6a]-3:C-3:I-1:	C(CC[6a]I)(NCS)(F)	F(CCN)	C(C[6a]C[6a]2)(CFN)(I)	C(CC[6a]I)(NCS)(F)	F(CCN)	C(C[6a]C[6a]2)(CFN)(I)	117.7940	0.000	1	117.7940	0.000	1	117.7940	0.000	1	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:F-1:	C-3:	C-3:C-3:F-1:	C(C[5a]C[5a]N[5a])(CCF)(F)	F(CC[5a]C)	C(CC[5a]F)(CCF)(F)	C(C[5a]C[5a]N[5a])(CCF)(F)	F(CC[5a]C)	C(CC[5a]F)(CCF)(F)	117.7200	0.000	1	117.7200	0.000	1	117.7200	0.000	1	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:F-1:	C-3:	C[5a]-3:C-3:F-1:	C(C[5a]C[5a]S[5a])(CC[5a]F)(F)	F(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]F)(F)	C(C[5a]C[5a]S[5a])(CC[5a]F)(F)	F(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]F)(F)	115.9130	0.000	1	115.9130	0.000	1	115.9130	0.000	1	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:F-1:	C-3:	C-3:C-3:F-1:	C(C[6a]C[6a]2)(CCF)(F)	F(CC[6a]C)	C(CC[6a]F)(CCF)(F)	C(C[6a]C[6a]2)(CCF)(F)	F(CC[6a]C)	C(CC[6a]F)(CCF)(F)	114.5525	0.077	2	114.5525	0.006	2	114.5525	0.006	2	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:F-1:	C-3:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(F)	F(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]F)(H)	C(C[6a]C[6a]2)(CC[6a]H)(F)	F(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]F)(H)	118.4510	0.000	1	118.4510	0.000	1	118.4510	0.000	1	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	N[5]-3:C-3:F-1:	C-3:	C[6a]-3:C-3:H-1:	C(N[5]C[5]2)(CC[6a]H)(F)	F(CN[5]C)	C(C[6a]C[6a]2)(CN[5]F)(H)	C(N[5]C[5]2)(CC[6a]H)(F)	F(CN[5]C)	C(C[6a]C[6a]2)(CN[5]F)(H)	121.8450	0.000	1	121.8450	0.000	1	121.8450	0.000	1	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:1:	N[5a]-3:C-3:F-1:	C-3:	C-3:C-3:F-1:	C(N[5a]C[5a]2)(CCF)(F)	F(CN[5a]C)	C(CN[5a]F)(CCF)(F)	C(N[5a]C[5a]2)(CCF)(F)	F(CN[5a]C)	C(CN[5a]F)(CCF)(F)	120.2020	0.000	1	120.2020	0.000	1	120.2020	0.000	1	115.6706	11.748	39	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:3:	C-3:C-3:F-1:	C-3:	C-3:C-3:N-3:	C(CCC)(CCN)(F)	F(CCC)	C(CCF)(CHS)(NCH)	C(CCC)(CCN)(F)	F(CCC)	C(CCF)(CHS)(NCH)	110.3210	0.000	1	110.3210	0.000	1	110.3210	0.000	1	117.6620	40.890	3	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:3:	C-3:C-3:F-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CNO)(F)	F(CCC)	C(C[6a]C[6a]2)(CC[6a]O)(CCF)	C(CC[6a]C)(CNO)(F)	F(CCC)	C(C[6a]C[6a]2)(CC[6a]O)(CCF)	122.0200	0.000	1	122.0200	0.000	1	121.3325	0.945	2	117.6620	40.890	3	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:3:	C-3:C-3:F-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(COO)(F)	F(CCC)	C(C[6a]C[6a]2)(CC[5a]O)(CCF)	C(CC[6a]C)(COO)(F)	F(CCC)	C(C[6a]C[6a]2)(CC[5a]O)(CCF)	120.6450	0.000	1	120.6450	0.000	1	121.3325	0.945	2	117.6620	40.890	3	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:3:4:	C[5a]-3:C-3:F-1:	C-3:	C[6a]-3:C-3:C-4:	C(C[5a]C[5a]N[5a])(CC[6a]C)(F)	F(CC[5a]C)	C(C[6a]C[6a]2)(CC[5a]F)(CH3)	C(C[5a]C[5a]N[5a])(CC[6a]C)(F)	F(CC[5a]C)	C(C[6a]C[6a]2)(CC[5a]F)(CH3)	118.5870	0.000	1	118.5870	0.000	1	118.5870	0.000	1	118.5870	0.000	1	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:4:3:	C-3:C-3:F-1:	C-3:	N-3:C-4:C-3:	C(CCN)2(F)	F(CCC)	C(NC[6a]Al)(CF3)(CCF)	C(CCN)2(F)	F(CCC)	C(NC[6a]Al)(CF3)(CCF)	116.4840	0.204	2	116.4840	0.041	2	116.6773	1.370	30	116.6773	1.370	30	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:4:3:	C-3:C-3:F-1:	C-3:	N-3:C-4:C-3:	C(CCN)2(F)	F(CCC)	C(NC[6a]Cu)(CF3)(CCF)	C(CCN)2(F)	F(CCC)	C(NC[6a]Cu)(CF3)(CCF)	114.4718	0.297	4	114.4718	0.088	4	116.6773	1.370	30	116.6773	1.370	30	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:4:3:	C-3:C-3:F-1:	C-3:	N-3:C-4:C-3:	C(CCN)2(F)	F(CCC)	C(NC[6a]Zn)(CF3)(CCF)	C(CCN)2(F)	F(CCC)	C(NC[6a]Zn)(CF3)(CCF)	114.6630	0.059	2	114.6630	0.004	2	116.6773	1.370	30	116.6773	1.370	30	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	3:4:3:	C-3:C-3:F-1:	C-3:	N-3:C-4:C-3:	C(CCN)2(F)	F(CCC)	C(NCuH)(CF3)(CCF)	C(CCN)2(F)	F(CCC)	C(NCuH)(CF3)(CCF)	117.2790	0.427	22	117.2790	0.182	22	116.6773	1.370	30	116.6773	1.370	30	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	4:3:1:	C-3:C-3:F-1:	C-3:	C-4:C-3:H-1:	C(CC[6a]O)(CCH)(F)	F(CCC)	C(CH3)(CCF)(H)	C(CC[6a]O)(CCH)(F)	F(CCC)	C(CH3)(CCF)(H)	119.8750	0.000	1	119.8750	0.000	1	119.8750	0.000	1	116.9469	4.710	7	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	4:3:1:	C-3:C-3:F-1:	C-3:	C-4:C-3:O-1:	C(CCO)2(F)	F(CCC)	C(CF3)(CCF)(O)	C(CCO)2(F)	F(CCC)	C(CF3)(CCF)(O)	117.6560	0.320	2	117.6560	0.102	2	117.6560	0.102	2	116.9469	4.710	7	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	4:3:1:	C-3:C-3:F-1:	C-3:	C[3]-4:C-3:H-1:	C(CC[3]H)(COO)(F)	F(CCC)	C(C[3]C[3]2H)(CCF)(H)	C(CC[3]H)(COO)(F)	F(CCC)	C(C[3]C[3]2H)(CCF)(H)	117.6490	0.000	1	117.6490	0.000	1	117.6490	0.000	1	116.9469	4.710	7	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	4:3:1:	C[6a]-3:C-3:F-1:	C-3:	B[5,5]-4:C-3:I-1:	C(C[6a]C[6a]2)(CB[5,5]I)(F)	F(CC[6a]C)	C(B[5,5]N[5,5]O[5]2)(CC[6a]F)(I)	C(C[6a]C[6a]2)(CB[5,5]I)(F)	F(CC[6a]C)	C(B[5,5]N[5,5]O[5]2)(CC[6a]F)(I)	116.4290	1.203	2	116.4290	1.448	2	116.4290	1.448	2	116.9469	4.710	7	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	4:3:1:	C[6a]-3:C-3:F-1:	C-3:	Ge-4:C-3:F-1:	C(C[6a]C[6a]2)(CGeF)(F)	F(CC[6a]C)	C(GeC[6a]3)(CC[6a]F)(F)	C(C[6a]C[6a]2)(CGeF)(F)	F(CC[6a]C)	C(GeC[6a]3)(CC[6a]F)(F)	112.9340	0.000	1	112.9340	0.000	1	112.9340	0.000	1	116.9469	4.710	7	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:3:1:	3:	4:4:3:	C-3:C-3:F-1:	C-3:	C-4:C-4:C-3:	C(CCC)(CCN)(F)	F(CCC)	C(CH3)2(CCF)	C(CCC)(CCN)(F)	F(CCC)	C(CH3)2(CCF)	119.5320	0.000	1	119.5320	0.000	1	119.5320	0.000	1	119.5320	0.000	1	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:4:1:	3:	3:3:1:	C-3:C-4:F-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHS)(F)	F(CCC)	C(C[6a]C[6a]2)(CCF)(H)	C(CC[6a]H)(CHHS)(F)	F(CCC)	C(C[6a]C[6a]2)(CCF)(H)	119.6830	0.000	1	119.6830	0.000	1	119.6830	0.000	1	119.6830	0.000	1	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:4:1:	3:	3:3:2:	C-3:C-4:F-1:	C-3:	C[6a]-3:C-3:O-2:	C(CC[6a]O)(CH3)(F)	F(CCC)	C(C[6a]C[6a]2)(CCF)(OS)	C(CC[6a]O)(CH3)(F)	F(CCC)	C(C[6a]C[6a]2)(CCF)(OS)	118.4620	0.000	1	118.4620	0.000	1	118.4620	0.000	1	118.4620	0.000	1	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:4:1:	3:	3:3:3:	C-3:C-4:F-1:	C-3:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CH3)(F)	F(CCC)	C(C[6a]C[6a]2)2(CCF)	C(CC[6a]2)(CH3)(F)	F(CCC)	C(C[6a]C[6a]2)2(CCF)	118.3650	0.000	1	118.3650	0.000	1	118.3650	0.000	1	118.3650	0.000	1	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:4:1:	3:	3:4:3:	C-3:C-4:F-1:	C-3:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CF3)(F)	F(CCC)	C(C[6a]C[6a]2)(CCHH)(CCF)	C(CC[6a]C)(CF3)(F)	F(CCC)	C(C[6a]C[6a]2)(CCHH)(CCF)	120.7730	0.000	1	120.7730	0.000	1	120.7730	0.000	1	120.7730	0.000	1	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:4:1:	3:	4:3:1:	C-3:C-4:F-1:	C-3:	Ge-4:C-3:F-1:	C(CGeF)(CC3)(F)	F(CCC)	C(GeC[6a]3)(CCF)(F)	C(CGeF)(CC3)(F)	F(CCC)	C(GeC[6a]3)(CCF)(F)	113.1250	0.294	2	113.1250	0.087	2	115.6317	18.893	3	115.6317	18.893	3	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	3:4:1:	3:	4:3:1:	C-3:C-4:F-1:	C-3:	Ge-4:C-3:F-1:	C(CGeF)(CF3)(F)	F(CCC)	C(GeC[6a]3)(CCF)(F)	C(CGeF)(CF3)(F)	F(CCC)	C(GeC[6a]3)(CCF)(F)	120.6450	0.000	1	120.6450	0.000	1	115.6317	18.893	3	115.6317	18.893	3	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	2:4:3:	C-4:C-3:F-1:	C-3:	O-2:C-4:C-3:	C(CC3)(CCO)(F)	F(CCC)	C(OC[6a])(CC3)(CCF)	C(CC3)(CCO)(F)	F(CCC)	C(OC[6a])(CC3)(CCF)	111.9590	0.000	1	111.9590	0.000	1	111.9590	0.000	1	115.6435	27.151	2	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	2:4:3:	C-4:C-3:F-1:	C-3:	Se-2:C-4:C-3:	C(CCHH)(CSeC)(F)	F(CCC)	C(SeC[6a])(CCHH)(CCF)	C(CCHH)(CSeC)(F)	F(CCC)	C(SeC[6a])(CCHH)(CCF)	119.3280	0.000	1	119.3280	0.000	1	119.3280	0.000	1	115.6435	27.151	2	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	3:1:1:	C-4:C-3:F-1:	C-3:	C-3:F-1:F-1:	C(CCHH)(CFF)(F)	F(CCC)	C(CCF)(F)2	C(CCHH)(CFF)(F)	F(CCC)	C(CCF)(F)2	117.1750	0.000	1	117.1750	0.000	1	117.1750	0.000	1	115.8493	2.957	27	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	3:1:1:	C-4:C-3:F-1:	C-3:	C-3:H-1:H-1:	C(CCHH)(CHH)(F)	F(CCC)	C(CCF)(H)2	C(CCHH)(CHH)(F)	F(CCC)	C(CCF)(H)2	116.9500	0.000	1	116.9500	0.000	1	118.1820	0.573	5	115.8493	2.957	27	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	3:1:1:	C-4:C-3:F-1:	C-3:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(F)	F(CCC)	C(CCF)(H)2	C(CC[6a]CH)(CHH)(F)	F(CCC)	C(CCF)(H)2	118.4900	0.362	4	118.4900	0.131	4	118.1820	0.573	5	115.8493	2.957	27	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	3:1:1:	Ge-4:C-3:F-1:	C-3:	C-3:F-1:H-1:	C(GeC[6a]3)(CFH)(F)	F(CGeC)	C(CGeF)(F)(H)	C(GeC[6a]3)(CFH)(F)	F(CGeC)	C(CGeF)(F)(H)	114.2230	0.000	1	114.2230	0.000	1	114.2230	0.000	1	115.8493	2.957	27	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	3:1:1:	P-4:C-3:F-1:	C-3:	C-3:F-1:F-1:	C(PCCS)(CFF)(F)	F(CCP)	C(CFP)(F)2	C(PCCS)(CFF)(F)	F(CCP)	C(CFP)(F)2	115.1140	0.000	1	115.1140	0.000	1	115.2812	1.922	20	115.8493	2.957	27	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	3:1:1:	P-4:C-3:F-1:	C-3:	C-3:F-1:F-1:	C(PC[6]2Pd)(CFF)(F)	F(CCP)	C(CFP)(F)2	C(PC[6]2Pd)(CFF)(F)	F(CCP)	C(CFP)(F)2	116.0335	0.076	2	116.0335	0.006	2	115.2812	1.922	20	115.8493	2.957	27	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	3:1:1:	P-4:C-3:F-1:	C-3:	C-3:F-1:F-1:	C(PC[6]2Pt)(CFF)(F)	F(CCP)	C(CFP)(F)2	C(PC[6]2Pt)(CFF)(F)	F(CCP)	C(CFP)(F)2	116.5050	0.209	2	116.5050	0.044	2	115.2812	1.922	20	115.8493	2.957	27	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	3:1:1:	P-4:C-3:F-1:	C-3:	C-3:F-1:F-1:	C(PC[6a]2Pt)(CFF)(F)	F(CCP)	C(CFP)(F)2	C(PC[6a]2Pt)(CFF)(F)	F(CCP)	C(CFP)(F)2	115.4860	1.601	2	115.4860	2.563	2	115.2812	1.922	20	115.8493	2.957	27	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	3:1:1:	P-4:C-3:F-1:	C-3:	C-3:F-1:F-1:	C(PC[6a]2Rh)(CFF)(F)	F(CCP)	C(CFP)(F)2	C(PC[6a]2Rh)(CFF)(F)	F(CCP)	C(CFP)(F)2	113.5995	2.043	2	113.5995	4.173	2	115.2812	1.922	20	115.8493	2.957	27	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	3:1:1:	P-4:C-3:F-1:	C-3:	C-3:F-1:F-1:	C(PC[6a]PtC)(CFF)(F)	F(CCP)	C(CFP)(F)2	C(PC[6a]PtC)(CFF)(F)	F(CCP)	C(CFP)(F)2	115.8462	1.322	4	115.8462	1.749	4	115.2812	1.922	20	115.8493	2.957	27	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	3:1:1:	P-4:C-3:F-1:	C-3:	C-3:F-1:F-1:	C(PPdCC)(CFF)(F)	F(CCP)	C(CFP)(F)2	C(PPdCC)(CFF)(F)	F(CCP)	C(CFP)(F)2	115.9265	0.842	2	115.9265	0.709	2	115.2812	1.922	20	115.8493	2.957	27	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	3:1:1:	P-4:C-3:F-1:	C-3:	C-3:F-1:F-1:	C(PPtCC)(CFF)(F)	F(CCP)	C(CFP)(F)2	C(PPtCC)(CFF)(F)	F(CCP)	C(CFP)(F)2	114.4048	1.408	5	114.4048	1.984	5	115.2812	1.922	20	115.8493	2.957	27	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	3:2:1:	C-4:C-3:F-1:	C-3:	C-3:N-2:F-1:	C(CCo2C)(CFN)(F)	F(CCC)	C(CCF)(NC)(F)	C(CCo2C)(CFN)(F)	F(CCC)	C(CCF)(NC)(F)	116.5078	1.304	5	116.5078	1.700	5	116.5078	1.700	5	116.5078	1.700	5	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	3:3:1:	C-4:C-3:F-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[5]HH)(CC[6a]H)(F)	F(CCC)	C(C[6a]C[6a]2)(CCF)(H)	C(CC[5]HH)(CC[6a]H)(F)	F(CCC)	C(C[6a]C[6a]2)(CCF)(H)	119.9300	0.000	1	119.9300	0.000	1	120.5920	1.850	5	119.4164	5.355	14	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	3:3:1:	C-4:C-3:F-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6]HH)(CC[6a]H)(F)	F(CCC)	C(C[6a]C[6a]2)(CCF)(H)	C(CC[6]HH)(CC[6a]H)(F)	F(CCC)	C(C[6a]C[6a]2)(CCF)(H)	118.8100	0.000	1	118.8100	0.000	1	120.5920	1.850	5	119.4164	5.355	14	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	3:3:1:	C-4:C-3:F-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]N[5a]H)(CC[6a]H)(F)	F(CCC)	C(C[6a]C[6a]2)(CCF)(H)	C(CC[6a]N[5a]H)(CC[6a]H)(F)	F(CCC)	C(C[6a]C[6a]2)(CCF)(H)	121.4067	0.947	3	121.4067	0.897	3	120.5920	1.850	5	119.4164	5.355	14	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	3:3:1:	C[6]-4:C-3:F-1:	C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2H)(CC[6a]H)(F)	F(CC[6]C)	C(C[6a]C[6a]2)(CC[6]F)(H)	C(C[6]C[6]2H)(CC[6a]H)(F)	F(CC[6]C)	C(C[6a]C[6a]2)(CC[6]F)(H)	116.4375	0.819	4	116.4375	0.671	4	116.4375	0.671	4	119.4164	5.355	14	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	3:3:1:	Ge-4:C-3:F-1:	C-3:	C[6a]-3:C-3:F-1:	C(GeC[6a]3)(CC[6a]F)(F)	F(CGeC)	C(C[6a]C[6a]2)(CGeF)(F)	C(GeC[6a]3)(CC[6a]F)(F)	F(CGeC)	C(C[6a]C[6a]2)(CGeF)(F)	117.8330	0.000	1	117.8330	0.000	1	117.8330	0.000	1	119.4164	5.355	14	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	3:3:1:	P-4:C-3:F-1:	C-3:	C-3:C-3:H-1:	C(PC[6a]2C)(CCH)(F)	F(CCP)	C(CCH)(CFP)(H)	C(PC[6a]2C)(CCH)(F)	F(CCP)	C(CCH)(CFP)(H)	120.6520	0.000	1	120.6520	0.000	1	120.6520	0.000	1	119.4164	5.355	14	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	3:3:1:	P-4:C-3:F-1:	C-3:	C[6a]-3:C-3:H-1:	C(PC[6a]2B)(CC[6a]H)(F)	F(CCP)	C(C[6a]C[6a]2)(CFP)(H)	C(PC[6a]2B)(CC[6a]H)(F)	F(CCP)	C(C[6a]C[6a]2)(CFP)(H)	121.5447	0.292	3	121.5447	0.085	3	121.5447	0.085	3	119.4164	5.355	14	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	3:4:1:	Ge-4:C-3:F-1:	C-3:	C-3:C-4:F-1:	C(GeC[6a]3)(CCF)(F)	F(CGeC)	C(CGeF)(CC3)(F)	C(GeC[6a]3)(CCF)(F)	F(CGeC)	C(CGeF)(CC3)(F)	118.2060	0.561	2	118.2060	0.315	2	117.1780	3.328	3	117.1780	3.328	3	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	3:4:1:	Ge-4:C-3:F-1:	C-3:	C-3:C-4:F-1:	C(GeC[6a]3)(CCF)(F)	F(CGeC)	C(CGeF)(CF3)(F)	C(GeC[6a]3)(CCF)(F)	F(CGeC)	C(CGeF)(CF3)(F)	115.1220	0.000	1	115.1220	0.000	1	117.1780	3.328	3	117.1780	3.328	3	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:1:	C-4:C-3:F-1:	C-3:	C-4:C-3:F-1:	C(CCFF)(CCF)(F)	F(CCC)	C(CF3)(CCF)(F)	C(CCFF)(CCF)(F)	F(CCC)	C(CF3)(CCF)(F)	110.4180	0.000	1	110.4180	0.000	1	115.7752	16.609	5	117.9214	9.234	36	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:1:	C-4:C-3:F-1:	C-3:	C-4:C-3:F-1:	C(CCoFF)(CCF)(F)	F(CCC)	C(CF3)(CCF)(F)	C(CCoFF)(CCF)(F)	F(CCC)	C(CF3)(CCF)(F)	117.7080	0.000	1	117.7080	0.000	1	115.7752	16.609	5	117.9214	9.234	36	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:1:	C-4:C-3:F-1:	C-3:	C-4:C-3:F-1:	C(CF3)(CCF)(F)	F(CCC)	C(CCFF)(CCF)(F)	C(CF3)(CCF)(F)	F(CCC)	C(CCFF)(CCF)(F)	118.4160	0.000	1	118.4160	0.000	1	115.7752	16.609	5	117.9214	9.234	36	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:1:	C-4:C-3:F-1:	C-3:	C-4:C-3:F-1:	C(CF3)(CCF)(F)	F(CCC)	C(CCoFF)(CCF)(F)	C(CF3)(CCF)(F)	F(CCC)	C(CCoFF)(CCF)(F)	119.8220	0.000	1	119.8220	0.000	1	115.7752	16.609	5	117.9214	9.234	36	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:1:	C-4:C-3:F-1:	C-3:	C-4:C-3:F-1:	C(CFFI)(CCF)(F)	F(CCC)	C(CFFI)(CCF)(F)	C(CFFI)(CCF)(F)	F(CCC)	C(CFFI)(CCF)(F)	112.5120	0.000	1	112.5120	0.000	1	115.7752	16.609	5	117.9214	9.234	36	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:1:	C-4:C-3:F-1:	C-3:	C-4:C-3:H-1:	C(CCCH)(CCH)(F)	F(CCC)	C(CH3)(CCF)(H)	C(CCCH)(CCH)(F)	F(CCC)	C(CH3)(CCF)(H)	118.8550	0.000	1	118.8550	0.000	1	121.6120	2.203	7	117.9214	9.234	36	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:1:	C-4:C-3:F-1:	C-3:	C-4:C-3:H-1:	C(CCFF)(CCH)(F)	F(CCC)	C(CCHH)(CCF)(H)	C(CCFF)(CCH)(F)	F(CCC)	C(CCHH)(CCF)(H)	122.5610	0.026	3	122.5610	0.001	3	121.6120	2.203	7	117.9214	9.234	36	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:1:	C-4:C-3:F-1:	C-3:	C-4:C-3:H-1:	C(CCFF)(CCH)(F)	F(CCC)	C(CIrHH)(CCF)(H)	C(CCFF)(CCH)(F)	F(CCC)	C(CIrHH)(CCF)(H)	122.6430	0.000	1	122.6430	0.000	1	121.6120	2.203	7	117.9214	9.234	36	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:1:	C-4:C-3:F-1:	C-3:	C-4:C-3:H-1:	C(CC[6]FF)(CCH)(F)	F(CCC)	C(CCHH)(CCF)(H)	C(CC[6]FF)(CCH)(F)	F(CCC)	C(CCHH)(CCF)(H)	121.8330	0.000	1	121.8330	0.000	1	121.6120	2.203	7	117.9214	9.234	36	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:1:	C-4:C-3:F-1:	C-3:	C-4:C-3:H-1:	C(CHHN)(CCH)(F)	F(CCC)	C(CCCH)(CCF)(H)	C(CHHN)(CCH)(F)	F(CCC)	C(CCCH)(CCF)(H)	120.2700	0.000	1	120.2700	0.000	1	121.6120	2.203	7	117.9214	9.234	36	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:1:	C-4:C-3:F-1:	C-3:	P-4:C-3:F-1:	C(CF3)(CFP)(F)	F(CCC)	C(PC[6a]2Pd)(CCF)(F)	C(CF3)(CFP)(F)	F(CCC)	C(PC[6a]2Pd)(CCF)(F)	119.8563	0.211	3	119.8563	0.044	3	119.2552	1.677	11	117.9214	9.234	36	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:1:	C-4:C-3:F-1:	C-3:	P-4:C-3:F-1:	C(CF3)(CFP)(F)	F(CCC)	C(PC[6a]2Pt)(CCF)(F)	C(CF3)(CFP)(F)	F(CCC)	C(PC[6a]2Pt)(CCF)(F)	120.1760	0.501	2	120.1760	0.251	2	119.2552	1.677	11	117.9214	9.234	36	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:1:	C-4:C-3:F-1:	C-3:	P-4:C-3:F-1:	C(CF3)(CFP)(F)	F(CCC)	C(PC[6a]PtC)(CCF)(F)	C(CF3)(CFP)(F)	F(CCC)	C(PC[6a]PtC)(CCF)(F)	117.1865	1.214	2	117.1865	1.474	2	119.2552	1.677	11	117.9214	9.234	36	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:1:	C-4:C-3:F-1:	C-3:	P-4:C-3:F-1:	C(CF3)(CFP)(F)	F(CCC)	C(PMoCC)(CCF)(F)	C(CF3)(CFP)(F)	F(CCC)	C(PMoCC)(CCF)(F)	119.5055	1.443	2	119.5055	2.083	2	119.2552	1.677	11	117.9214	9.234	36	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:1:	C-4:C-3:F-1:	C-3:	P-4:C-3:F-1:	C(CF3)(CFP)(F)	F(CCC)	C(PPdCC)(CCF)(F)	C(CF3)(CFP)(F)	F(CCC)	C(PPdCC)(CCF)(F)	120.0920	0.000	1	120.0920	0.000	1	119.2552	1.677	11	117.9214	9.234	36	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:1:	C-4:C-3:F-1:	C-3:	P-4:C-3:F-1:	C(CF3)(CFP)(F)	F(CCC)	C(PSeCC)(CCF)(F)	C(CF3)(CFP)(F)	F(CCC)	C(PSeCC)(CCF)(F)	118.4100	0.000	1	118.4100	0.000	1	119.2552	1.677	11	117.9214	9.234	36	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:1:	C[5]-4:C-3:F-1:	C-3:	C[5]-4:C-3:F-1:	C(C[5]C[5]2Fe)(CC[5]F)(F)	F(CC[5]C)	C(C[5]C[5]2Fe)(CC[5]F)(F)	C(C[5]C[5]2Fe)(CC[5]F)(F)	F(CC[5]C)	C(C[5]C[5]2Fe)(CC[5]F)(F)	116.2730	0.144	2	116.2730	0.021	2	116.2730	0.021	2	117.9214	9.234	36	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:1:	P-4:C-3:F-1:	C-3:	C-4:C-3:F-1:	C(PC[6a]2Pd)(CCF)(F)	F(CCP)	C(CF3)(CFP)(F)	C(PC[6a]2Pd)(CCF)(F)	F(CCP)	C(CF3)(CFP)(F)	115.3293	0.318	3	115.3293	0.101	3	115.5145	1.965	11	117.9214	9.234	36	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:1:	P-4:C-3:F-1:	C-3:	C-4:C-3:F-1:	C(PC[6a]2Pt)(CCF)(F)	F(CCP)	C(CF3)(CFP)(F)	C(PC[6a]2Pt)(CCF)(F)	F(CCP)	C(CF3)(CFP)(F)	113.8200	0.554	2	113.8200	0.307	2	115.5145	1.965	11	117.9214	9.234	36	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:1:	P-4:C-3:F-1:	C-3:	C-4:C-3:F-1:	C(PC[6a]PtC)(CCF)(F)	F(CCP)	C(CF3)(CFP)(F)	C(PC[6a]PtC)(CCF)(F)	F(CCP)	C(CF3)(CFP)(F)	117.9640	0.257	2	117.9640	0.066	2	115.5145	1.965	11	117.9214	9.234	36	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:1:	P-4:C-3:F-1:	C-3:	C-4:C-3:F-1:	C(PMoCC)(CCF)(F)	F(CCP)	C(CF3)(CFP)(F)	C(PMoCC)(CCF)(F)	F(CCP)	C(CF3)(CFP)(F)	115.6125	0.135	2	115.6125	0.018	2	115.5145	1.965	11	117.9214	9.234	36	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:1:	P-4:C-3:F-1:	C-3:	C-4:C-3:F-1:	C(PPdCC)(CCF)(F)	F(CCP)	C(CF3)(CFP)(F)	C(PPdCC)(CCF)(F)	F(CCP)	C(CF3)(CFP)(F)	115.4540	0.000	1	115.4540	0.000	1	115.5145	1.965	11	117.9214	9.234	36	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:1:	P-4:C-3:F-1:	C-3:	C-4:C-3:F-1:	C(PSeCC)(CCF)(F)	F(CCP)	C(CF3)(CFP)(F)	C(PSeCC)(CCF)(F)	F(CCP)	C(CF3)(CFP)(F)	114.4240	0.000	1	114.4240	0.000	1	115.5145	1.965	11	117.9214	9.234	36	119.2731	19.129	295	119.2731	19.129	295
930	830	930	0:SP2_SP-NON_SP2	C	F	C	4:3:1:	3:	4:3:3:	C-4:C-3:F-1:	C-3:	C-4:Se-3:C-3:	C(CCHH)(CSeC)(F)	F(CCC)	C(CCHH)(SeCC)(CCF)	C(CCHH)(CSeC)(F)	F(CCC)	C(CCHH)(SeCC)(CCF)	115.1210	0.000	1	115.1210	0.000	1	115.1210	0.000	1	115.1210	0.000	1	119.2731	19.129	295	119.2731	19.129	295
930	830	940	0:SP2_SP-NON_SP-NON	C	F	P	2:1:1:	3:	3:3:	P-2:Br-1:F-1:	C-3:	C[6a]-3:C-3:	C(PC[6a])(Br)(F)	F(CBrP)	P(C[6a]C[6a]2)(CBrF)	C(PC[6a])(Br)(F)	F(CBrP)	P(C[6a]C[6a]2)(CBrF)	128.8630	0.000	1	128.8630	0.000	1	128.8630	0.000	1	128.8630	0.000	1	128.8630	0.000	1	128.8630	0.000	1
930	830	941	0:SP2_SP-NON_SP2	C	F	N	2:1:1:	3:	4:3:	N-2:F-1:O-1:	C-3:	S-4:C-3:	C(NS)(F)(O)	F(CNO)	N(SCFF)(CFO)	C(NS)(F)(O)	F(CNO)	N(SCFF)(CFO)	109.8875	1.527	4	109.8875	2.331	4	108.8466	2.877	7	108.8466	2.877	7	112.4157	21.502	15	112.4157	21.502	15
930	830	941	0:SP2_SP-NON_SP2	C	F	N	2:1:1:	3:	4:3:	N-2:F-1:O-1:	C-3:	S-4:C-3:	C(NS)(F)(O)	F(CNO)	N(SFFO)(CFO)	C(NS)(F)(O)	F(CNO)	N(SFFO)(CFO)	107.4587	0.277	3	107.4587	0.076	3	108.8466	2.877	7	108.8466	2.877	7	112.4157	21.502	15	112.4157	21.502	15
930	830	941	0:SP2_SP-NON_SP2	C	F	N	3:2:1:	3:	3:2:	C-3:N-2:F-1:	C-3:	C-3:C-2:	C(CCF)(NC)(F)	F(CCN)	N(CCF)(CCr)	C(CCF)(NC)(F)	F(CCN)	N(CCF)(CCr)	114.1660	0.880	6	114.1660	0.774	6	114.1207	0.660	7	114.1207	0.660	7	112.4157	21.502	15	112.4157	21.502	15
930	830	941	0:SP2_SP-NON_SP2	C	F	N	3:2:1:	3:	3:2:	C-3:N-2:F-1:	C-3:	C-3:C-2:	C(CC[6a]F)(NC)(F)	F(CCN)	N(CCF)(CCr)	C(CC[6a]F)(NC)(F)	F(CCN)	N(CCF)(CCr)	113.8490	0.000	1	113.8490	0.000	1	114.1207	0.660	7	114.1207	0.660	7	112.4157	21.502	15	112.4157	21.502	15
930	830	941	0:SP2_SP-NON_SP2	C	F	N	4:2:1:	3:	3:2:	C[5]-4:N-2:F-1:	C-3:	C-3:O-2:	C(C[5]C[5,6a]C[5]O)(NO)(F)	F(CC[5]N)	N(CC[5]F)(OH)	C(C[5]C[5,6a]C[5]O)(NO)(F)	F(CC[5]N)	N(CC[5]F)(OH)	125.4650	0.000	1	125.4650	0.000	1	125.4650	0.000	1	125.4650	0.000	1	112.4157	21.502	15	112.4157	21.502	15
930	830	945	0:SP2_SP-NON_SP3	C	F	P	3:3:1:	3:	3:3:3:	P-3:C-3:F-1:	C-3:	C[6a]-3:C-3:C-3:	C(PC[6a]C)(CFF)(F)	F(CCP)	P(C[6a]C[6a]2)(CCF)2	C(PC[6a]C)(CFF)(F)	F(CCP)	P(C[6a]C[6a]2)(CCF)2	120.6880	0.260	4	120.6880	0.068	4	120.6880	0.068	4	120.6880	0.068	4	120.6880	0.068	4	120.6880	0.068	4
930	830	951	0:SP2_SP-NON_SP-NON	C	F	H	3:1:1:	3:	3:	C-3:F-1:H-1:	C-3:	C-3:	C(CCF)(F)(H)	F(CCH)	H(CCF)	C(CCF)(F)(H)	F(CCH)	H(CCF)	119.8750	0.000	1	119.8750	0.000	1	116.4468	40.455	6	116.4468	40.455	6	116.4468	40.455	6	116.4468	40.455	6
930	830	951	0:SP2_SP-NON_SP-NON	C	F	H	3:1:1:	3:	3:	C-3:F-1:H-1:	C-3:	C-3:	C(CC[6a]C)(F)(H)	F(CCH)	H(CCF)	C(CC[6a]C)(F)(H)	F(CCH)	H(CCF)	118.6780	0.000	1	118.6780	0.000	1	116.4468	40.455	6	116.4468	40.455	6	116.4468	40.455	6	116.4468	40.455	6
930	830	951	0:SP2_SP-NON_SP-NON	C	F	H	3:1:1:	3:	3:	C-3:F-1:H-1:	C-3:	C-3:	C(CC[6a]N)(F)(H)	F(CCH)	H(CCF)	C(CC[6a]N)(F)(H)	F(CCH)	H(CCF)	118.8075	0.320	2	118.8075	0.103	2	116.4468	40.455	6	116.4468	40.455	6	116.4468	40.455	6	116.4468	40.455	6
930	830	951	0:SP2_SP-NON_SP-NON	C	F	H	3:1:1:	3:	3:	C-3:F-1:H-1:	C-3:	C-3:	C(CC[6a]O)(F)(H)	F(CCH)	H(CCF)	C(CC[6a]O)(F)(H)	F(CCH)	H(CCF)	119.0160	0.000	1	119.0160	0.000	1	116.4468	40.455	6	116.4468	40.455	6	116.4468	40.455	6	116.4468	40.455	6
930	830	951	0:SP2_SP-NON_SP-NON	C	F	H	3:1:1:	3:	3:	C-3:F-1:H-1:	C-3:	C-3:	C(CGeF)(F)(H)	F(CCH)	H(CCF)	C(CGeF)(F)(H)	F(CCH)	H(CCF)	103.4970	0.000	1	103.4970	0.000	1	116.4468	40.455	6	116.4468	40.455	6	116.4468	40.455	6	116.4468	40.455	6
930	830	952	0:SP2_SP-NON_SP3	C	F	S	4:1:1:	3:	3:1:1:1:	S-4:F-1:F-1:	C-3:	C-3:O-1:O-1:O-1:	C(SO3)(F)2	F(CFS)	S(CFF)(O)3	C(SO3)(F)2	F(CFS)	S(CFF)(O)3	118.7344	4.147	42	118.7344	17.194	42	118.7344	17.194	42	118.7344	17.194	42	118.6246	16.654	44	118.6246	16.654	44
930	830	952	0:SP2_SP-NON_SP3	C	F	S	4:1:1:	3:	3:2:1:1:	S-4:F-1:F-1:	C-3:	C-3:O-2:O-1:O-1:	C(SO3)(F)2	F(CFS)	S(CFF)(OC)(O)2	C(SO3)(F)2	F(CFS)	S(CFF)(OC)(O)2	116.3185	0.054	2	116.3185	0.003	2	116.3185	0.003	2	116.3185	0.003	2	118.6246	16.654	44	118.6246	16.654	44
930	830	956	0:SP2_SP-NON_SP2	C	F	N	3:3:1:	3:	4:4:3:	C-3:N-3:F-1:	C-3:	C-4:S-4:C-3:	C(CC[6a]H)(NCS)(F)	F(CCN)	N(CC[6a]HH)(SC[6a]OO)(CCF)	C(CC[6a]H)(NCS)(F)	F(CCN)	N(CC[6a]HH)(SC[6a]OO)(CCF)	112.2820	0.000	1	112.2820	0.000	1	112.3845	0.021	2	112.3845	0.021	2	112.3845	0.021	2	112.3845	0.021	2
930	830	956	0:SP2_SP-NON_SP2	C	F	N	3:3:1:	3:	4:4:3:	C-3:N-3:F-1:	C-3:	C-4:S-4:C-3:	C(CC[6a]I)(NCS)(F)	F(CCN)	N(CC[6a]HH)(SC[6a]OO)(CCF)	C(CC[6a]I)(NCS)(F)	F(CCN)	N(CC[6a]HH)(SC[6a]OO)(CCF)	112.4870	0.000	1	112.4870	0.000	1	112.3845	0.021	2	112.3845	0.021	2	112.3845	0.021	2	112.3845	0.021	2
930	830	956	0:SP2_SP-NON_SP3	C	F	N	3:3:1:	3:	4:4:3:	C-3:N-3:F-1:	C-3:	C-4:S-4:C-3:	C(CC[6a]H)(NCS)(F)	F(CCN)	N(CC[6a]HH)(SC[6a]OO)(CCF)	C(CC[6a]H)(NCS)(F)	F(CCN)	N(CC[6a]HH)(SC[6a]OO)(CCF)	111.5000	0.000	1	111.5000	0.000	1	111.5000	0.000	1	111.5000	0.000	1	111.5000	0.000	1	111.5000	0.000	1
930	830	983	0:SP2_SP-NON_SP1	C	F	C	2:1:1:	3:	3:1:	C-2:F-1:F-1:	C-3:	C-3:F-1:	C(CF)(F)2	F(CCF)	C(CFF)(F)	C(CF)(F)2	F(CCF)	C(CFF)(F)	124.7030	0.925	2	124.7030	0.855	2	124.7030	0.855	2	124.7030	0.855	2	124.6770	8.004	9	124.6770	8.004	9
930	830	983	0:SP2_SP-NON_SP1	C	F	C	2:1:1:	3:	3:3:	C-2:F-1:F-1:	C-3:	C-3:C-3:	C(CC)(F)2	F(CCF)	C(CSiC)(CFF)	C(CC)(F)2	F(CCF)	C(CSiC)(CFF)	125.8750	1.575	4	125.8750	2.481	4	125.8750	2.481	4	125.8115	1.682	6	124.6770	8.004	9	124.6770	8.004	9
930	830	983	0:SP2_SP-NON_SP1	C	F	C	2:1:1:	3:	3:3:	C-2:F-1:F-1:	C-3:	C[5]-3:C-3:	C(CC[5])(F)2	F(CCF)	C(C[5]C[5]2)(CFF)	C(CC[5])(F)2	F(CCF)	C(C[5]C[5]2)(CFF)	125.6845	0.958	2	125.6845	0.918	2	125.6845	0.918	2	125.8115	1.682	6	124.6770	8.004	9	124.6770	8.004	9
930	830	983	0:SP2_SP-NON_SP1	C	F	C	3:2:1:	3:	3:2:	C-3:C-2:F-1:	C-3:	C-3:C-2:	C(CFN)(CC)(F)	F(CCC)	C(CCF)(CSi)	C(CFN)(CC)(F)	F(CCC)	C(CCF)(CSi)	117.8180	0.000	1	117.8180	0.000	1	117.8180	0.000	1	117.8180	0.000	1	124.6770	8.004	9	124.6770	8.004	9
930	830	992	0:SP2_SP-NON_SP3	C	F	P	4:3:1:	3:	3:3:4:3:	P-4:C-3:F-1:	C-3:	C[6a]-3:C[6a]-3:B-4:C-3:	C(PC[6a]2B)(CC[6a]H)(F)	F(CCP)	P(C[6a]C[6a]2)2(BH3)(CCF)	C(PC[6a]2B)(CC[6a]H)(F)	F(CCP)	P(C[6a]C[6a]2)2(BH3)(CCF)	114.2197	0.824	3	114.2197	0.679	3	114.2197	0.679	3	113.3890	3.213	4	113.4412	2.974	6	113.4412	2.974	6
930	830	992	0:SP2_SP-NON_SP3	C	F	P	4:3:1:	3:	3:3:4:3:	P-4:C-3:F-1:	C-3:	C[6a]-3:C[6a]-3:C-4:C-3:	C(PC[6a]2C)(CCH)(F)	F(CCP)	P(C[6a]C[6a]2)2(CH3)(CCF)	C(PC[6a]2C)(CCH)(F)	F(CCP)	P(C[6a]C[6a]2)2(CH3)(CCF)	110.8970	0.000	1	110.8970	0.000	1	110.8970	0.000	1	113.3890	3.213	4	113.4412	2.974	6	113.4412	2.974	6
930	830	992	0:SP2_SP-NON_SP3	C	F	P	4:3:1:	3:	4:4:3:1:	P-4:C-3:F-1:	C-3:	C-4:C-4:C-3:S-1:	C(PCCS)(CFF)(F)	F(CCP)	P(CCCH)2(CCF)(S)	C(PCCS)(CFF)(F)	F(CCP)	P(CCCH)2(CCF)(S)	115.1580	0.000	1	115.1580	0.000	1	115.1580	0.000	1	113.5455	5.200	2	113.4412	2.974	6	113.4412	2.974	6
930	830	992	0:SP2_SP-NON_SP3	C	F	P	4:3:1:	3:	4:4:3:1:	P-4:C-3:F-1:	C-3:	C-4:C-4:C-3:Se-1:	C(PSeCC)(CCF)(F)	F(CCP)	P(CCCH)2(CCF)(Se)	C(PSeCC)(CCF)(F)	F(CCP)	P(CCCH)2(CCF)(Se)	111.9330	0.000	1	111.9330	0.000	1	111.9330	0.000	1	113.5455	5.200	2	113.4412	2.974	6	113.4412	2.974	6
930	846	849	0:SP2_SP2_SP3	C	C[4]	P[6]	4:3:4:	4:3:3:	2:2:3:1:	P[6]-4:C[4]-3:C-4:	C[4]-4:C[4]-3:C-3:	O[6]-2:O[6]-2:C-3:O-1:	C(P[6]O[6]2O)(C[4]C[4]2)(CH3)	C[4](C[4]C[4]HH)(C[4]C[4]C)(CP[6]C)	P[6](O[6]C[6])2(CC[4]C)(O)	C(P[6]O[6]2O)(C[4]C[4]2)(CH3)	C[4](C[4]C[4]HH)(C[4]C[4]C)(CP[6]C){2|H<1>}	P[6](O[6]C[6])2(CC[4]C)(O){1|C<4>,4|H<1>}	120.3630	0.000	1	120.3630	0.000	1	120.3630	0.000	1	120.3630	0.000	1	120.3630	0.000	1	120.3630	0.000	1
930	846	863	0:SP2_SP2_SP2	C	C[4]	O	3:1:1:	3:4:3:	3:	C[4]-3:H-1:O-1:	C[4]-3:C[4]-4:C-3:	C-3:	C(C[4]C[4]2)(H)(O)	C[4](C[4]C[4]C[6])(C[4]C[4]HH)(CHO)	O(CC[4]H)	C(C[4]C[4]2)(H)(O)	C[4](C[4]C[4]C[6])(C[4]C[4]HH)(CHO){1|Si<4>,1|H<1>,2|C<3>}	O(CC[4]H)	122.5325	1.078	2	122.5325	1.163	2	122.5325	1.163	2	122.5325	1.163	2	123.4268	5.421	38	123.4268	5.421	38
930	846	863	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	3:3:3:	3:	C[4]-3:O-2:O-1:	C[4]-3:C[4]-3:C-3:	C-3:	C(C[4]C[4]2)(OC)(O)	C[4](C[4]C[4]C)2(COO)	O(CC[4]O)	C(C[4]C[4]2)(OC)(O)	C[4](C[4]C[4]C)2(COO){1|C<3>}	O(CC[4]O)	127.4360	0.000	1	126.2115	2.999	2	126.2023	1.500	3	126.2023	1.500	3	123.4268	5.421	38	123.4268	5.421	38
930	846	863	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	3:3:3:	3:	C[4]-3:O-2:O-1:	C[4]-3:C[4]-3:C-3:	C-3:	C(C[4]C[4]2)(OC)(O)	C[4](C[4]C[4]C)2(COO)	O(CC[4]O)	C(C[4]C[4]2)(OC)(O)	C[4](C[4]C[4]C)2(COO){1|H<1>,1|P<4>}	O(CC[4]O)	124.9870	0.000	1	126.2115	2.999	2	126.2023	1.500	3	126.2023	1.500	3	123.4268	5.421	38	123.4268	5.421	38
930	846	863	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	3:3:3:	3:	C[4]-3:O-2:O-1:	C[4]-3:C[4]-3:C-3:	C-3:	C(C[4]C[4]2)(OC[6a])(O)	C[4](C[4]C[6a]C[4])(C[4]C[4]O)(COO)	O(CC[4]O)	C(C[4]C[4]2)(OC[6a])(O)	C[4](C[4]C[6a]C[4])(C[4]C[4]O)(COO){2|C<3>,2|O<2>}	O(CC[4]O)	126.1840	0.000	1	126.1840	0.000	1	126.2023	1.500	3	126.2023	1.500	3	123.4268	5.421	38	123.4268	5.421	38
930	846	863	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	3:4:3:	3:	C[4]-3:O-2:O-1:	C[4]-3:C[4]-4:C-3:	C-3:	C(C[4]C[4]2)(OC)(O)	C[4](C[4]C[6a]C[4])(C[4]C[4]CN)(COO)	O(CC[4]O)	C(C[4]C[4]2)(OC)(O)	C[4](C[4]C[6a]C[4])(C[4]C[4]CN)(COO){3|C<3>}	O(CC[4]O)	123.9986	1.001	5	123.9986	1.003	5	123.9986	1.003	5	123.9986	1.003	5	123.4268	5.421	38	123.4268	5.421	38
930	846	863	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	4:3:3:	3:	C[4]-3:O-2:O-1:	C[4,4]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4,4]C[4])(OC)(O)	C[4](C[4,4]C[4,4]C[4]C)(C[4]C[4,4]C[5])(COO)	O(CC[4]O)	C(C[4]C[4,4]C[4])(OC)(O)	C[4](C[4,4]C[4,4]C[4]C)(C[4]C[4,4]C[5])(COO){1|Fe<10>,1|C<3>,4|C<4>}	O(CC[4]O)	125.5060	0.000	1	125.5060	0.000	1	125.5060	0.000	1	123.4878	4.181	23	123.4268	5.421	38	123.4268	5.421	38
930	846	863	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	4:3:3:	3:	C[4]-3:O-2:O-1:	C[4,5,6]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4,5,6]C[4])(OC)(O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C)(COO)	O(CC[4]O)	C(C[4]C[4,5,6]C[4])(OC)(O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[4]O)	125.2130	0.000	1	122.7056	3.485	15	123.3733	4.613	19	123.4878	4.181	23	123.4268	5.421	38	123.4268	5.421	38
930	846	863	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	4:3:3:	3:	C[4]-3:O-2:O-1:	C[4,5,6]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4,5,6]C[4])(OC)(O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C)(COO)	O(CC[4]O)	C(C[4]C[4,5,6]C[4])(OC)(O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C)(COO){1|O<2>,2|C<4>,2|H<1>}	O(CC[4]O)	122.2130	1.415	12	122.7056	3.485	15	123.3733	4.613	19	123.4878	4.181	23	123.4268	5.421	38	123.4268	5.421	38
930	846	863	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	4:3:3:	3:	C[4]-3:O-2:O-1:	C[4,5,6]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4,5,6]C[4])(OC)(O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C)(COO)	O(CC[4]O)	C(C[4]C[4,5,6]C[4])(OC)(O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C)(COO){2|H<1>,3|C<4>}	O(CC[4]O)	124.4075	3.433	2	122.7056	3.485	15	123.3733	4.613	19	123.4878	4.181	23	123.4268	5.421	38	123.4268	5.421	38
930	846	863	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	4:3:3:	3:	C[4]-3:O-2:O-1:	C[4,5,6]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4,5,6]C[4])(OC)(O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C[6a])(COO)	O(CC[4]O)	C(C[4]C[4,5,6]C[4])(OC)(O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C[6a])(COO){2|C<3>,2|H<1>,3|C<4>}	O(CC[4]O)	126.6630	0.006	2	126.6630	0.000	2	123.3733	4.613	19	123.4878	4.181	23	123.4268	5.421	38	123.4268	5.421	38
930	846	863	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	4:3:3:	3:	C[4]-3:O-2:O-1:	C[4,5,6]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4,5,6]C[4])(OH)(O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C[6a])(COO)	O(CC[4]O)	C(C[4]C[4,5,6]C[4])(OH)(O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C[6a])(COO){2|C<3>,2|H<1>,3|C<4>}	O(CC[4]O)	125.0915	0.117	2	125.0915	0.014	2	123.3733	4.613	19	123.4878	4.181	23	123.4268	5.421	38	123.4268	5.421	38
930	846	863	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	4:3:3:	3:	C[4]-3:O-2:O-1:	C[4,5]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4,5]C[4])(OC)(O)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]C)(COO)	O(CC[4]O)	C(C[4]C[4,5]C[4])(OC)(O)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]C)(COO){1|C<4>,1|N<3>,3|H<1>}	O(CC[4]O)	123.8190	0.000	1	123.8190	0.000	1	122.8605	1.837	2	123.4878	4.181	23	123.4268	5.421	38	123.4268	5.421	38
930	846	863	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	4:3:3:	3:	C[4]-3:O-2:O-1:	C[4,5]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4,5]C[4])(OC)(O)	C[4](C[4,5]C[4,5]N[5]H)(C[4]C[4,5]C)(COO)	O(CC[4]O)	C(C[4]C[4,5]C[4])(OC)(O)	C[4](C[4,5]C[4,5]N[5]H)(C[4]C[4,5]C)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[4]O)	121.9020	0.000	1	121.9020	0.000	1	122.8605	1.837	2	123.4878	4.181	23	123.4268	5.421	38	123.4268	5.421	38
930	846	863	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	4:3:3:	3:	C[4]-3:O-2:O-1:	C[4]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4]2)(OC)(O)	C[4](C[4]C[4]P[6]H)(C[4]C[4]C)(COO)	O(CC[4]O)	C(C[4]C[4]2)(OC)(O)	C[4](C[4]C[4]P[6]H)(C[4]C[4]C)(COO){1|C<3>,1|O<1>,2|O<2>}	O(CC[4]O)	124.9000	0.000	1	124.9000	0.000	1	124.9000	0.000	1	123.4878	4.181	23	123.4268	5.421	38	123.4268	5.421	38
930	846	863	0:SP2_SP2_SP2	C	C[4]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[4]-3:O-1:	C[4]-3:C[4]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[4]C[4]2)(O)	C[4](C[4]C[4]C)2(CC[6a]O)	O(CC[6a]C[4])	C(C[6a]C[6a]2)(C[4]C[4]2)(O)	C[4](C[4]C[4]C)2(CC[6a]O){1|C<3>}	O(CC[6a]C[4])	120.4130	0.000	1	120.4130	0.000	1	120.4130	0.000	1	120.4130	0.000	1	123.4268	5.421	38	123.4268	5.421	38
930	846	863	0:SP2_SP2_SP2	C	C[4]	O	3:3:1:	4:3:3:	3:	C[4]-3:N-3:O-1:	C[4]-4:C[4,6]-3:C-3:	C-3:	C(C[4]C[4,6]C[4])(NCC)(O)	C[4](C[4]C[4,6]C[6a]O)(C[4,6]C[4,6]C[6])(CNO)	O(CC[4]N)	C(C[4]C[4,6]C[4])(NCC)(O)	C[4](C[4]C[4,6]C[6a]O)(C[4,6]C[4,6]C[6])(CNO){2|C<3>,2|C<4>,3|H<1>}	O(CC[4]N)	115.3780	0.000	1	115.3780	0.000	1	115.3780	0.000	1	121.4797	16.587	4	123.4268	5.421	38	123.4268	5.421	38
930	846	863	0:SP2_SP2_SP2	C	C[4]	O	3:3:1:	4:3:3:	3:	C[4]-3:N[5]-3:O-1:	C[4,5,6]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4,5,6]C[4])(N[5]C[5,5,6]S[5])(O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C[6a])(CN[5]O)	O(CC[4]N[5])	C(C[4]C[4,5,6]C[4])(N[5]C[5,5,6]S[5])(O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C[6a])(CN[5]O){2|C<3>,2|H<1>,3|C<4>}	O(CC[4]N[5])	123.5137	0.243	3	123.5137	0.059	3	123.5137	0.059	3	121.4797	16.587	4	123.4268	5.421	38	123.4268	5.421	38
930	846	880	0:SP2_SP2_SP3	C	C[4]	Si	3:4:1:	4:3:3:	3:4:4:4:	C[4]-3:Si-4:Br-1:	C[4]-4:C[4]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[4]C[4]2)(SiC3)(Br)	C[4](C[4]C[4]CC)(C[4]C[4]Br)(CBrSi)	Si(CC[4]Br)(CCCH)3	C(C[4]C[4]2)(SiC3)(Br)	C[4](C[4]C[4]CC)(C[4]C[4]Br)(CBrSi){1|N<3>}	Si(CC[4]Br)(CCCH)3	135.3760	0.000	1	135.3760	0.000	1	135.3760	0.000	1	135.3760	0.000	1	123.0857	39.572	6	123.0857	39.572	6
930	846	880	0:SP2_SP2_SP3	C	C[4]	Si	3:4:3:	3:3:3:	3:4:4:4:	C[4]-3:Si-4:C-3:	N[4]-3:N[4]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[4]N[4]2)(SiC3)(CHN)	C[4](N[4]B[4]C)2(CSiC)	Si(CC[4]C)(CH3)3	C(C[4]N[4]2)(SiC3)(CHN)	C[4](N[4]B[4]C)2(CSiC){2|C<3>}	Si(CC[4]C)(CH3)3	117.5690	0.000	1	117.5690	0.000	1	117.5690	0.000	1	117.5690	0.000	1	123.0857	39.572	6	123.0857	39.572	6
930	846	880	0:SP2_SP2_SP3	C	C[4]	Si	3:4:4:	4:3:3:	3:4:4:4:	C[4]-3:C-4:Si-4:	Si[4]-4:C[4]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[4]Si[4]C[4])(CC[5]HH)(SiC3)	C[4](Si[4]C[4]CC)(C[4]C[4]Ti)(CSiC)	Si(CC[4]C)(CH3)3	C(C[4]Si[4]C[4])(CC[5]HH)(SiC3)	C[4](Si[4]C[4]CC)(C[4]C[4]Ti)(CSiC){1|Si<4>}	Si(CC[4]C)(CH3)3	120.3050	0.355	2	120.3050	0.126	2	120.3050	0.126	2	120.3050	0.126	2	123.0857	39.572	6	123.0857	39.572	6
930	846	880	0:SP2_SP2_SP3	C	C[4]	Si	5:3:4:	6:3:3:	3:4:4:4:	C[3x3,4,3x5,14x6]-5:C[4]-3:Si-4:	C[5x3,4,5x5,20x6]-6:C[4]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[5x3,4,5x5,20x6]C[4])(SiC3)	C[4](C[5x3,4,5x5,20x6]C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]4)(C[4]C[5x3,4,5x5,20x6]C)(CC[3x3,4,3x5,14x6]Si)	Si(CC[3x3,4,3x5,14x6]C[4])(CCCH)3	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[5x3,4,5x5,20x6]C[4])(SiC3)	C[4](C[5x3,4,5x5,20x6]C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]4)(C[4]C[5x3,4,5x5,20x6]C)(CC[3x3,4,3x5,14x6]Si){4|H<1>,5|B<6>}	Si(CC[3x3,4,3x5,14x6]C[4])(CCCH)3	122.4795	0.223	2	122.4795	0.050	2	122.4795	0.050	2	122.4795	0.050	2	123.0857	39.572	6	123.0857	39.572	6
930	846	893	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	3:3:3:	3:3:	C[4]-3:O-2:O-1:	C[4]-3:C[4]-3:C-3:	C[6a]-3:C-3:	C(C[4]C[4]2)(OC[6a])(O)	C[4](C[4]C[6a]C[4])(C[4]C[4]O)(COO)	O(C[6a]C[6a]2)(CC[4]O)	C(C[4]C[4]2)(OC[6a])(O)	C[4](C[4]C[6a]C[4])(C[4]C[4]O)(COO){2|C<3>,2|O<2>}	O(C[6a]C[6a]2)(CC[4]O)	109.6330	0.000	1	109.6330	0.000	1	109.6330	0.000	1	109.6330	0.000	1	113.5584	17.484	40	113.5584	17.484	40
930	846	893	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	3:3:3:	3:4:	C[4]-3:O-2:O-1:	C[4]-3:C[4]-3:C-3:	C-3:C-4:	C(C[4]C[4]2)(OC)(O)	C[4](C[4]C[4]C)2(COO)	O(CC[4]O)(CCHH)	C(C[4]C[4]2)(OC)(O)	C[4](C[4]C[4]C)2(COO){1|C<3>}	O(CC[4]O)(CCHH)	105.6020	0.000	1	105.6020	0.000	1	108.2025	13.525	2	108.2025	13.525	2	113.5584	17.484	40	113.5584	17.484	40
930	846	893	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	3:3:3:	3:4:	C[4]-3:O-2:O-1:	C[4]-3:C[4]-3:C-3:	C-3:C-4:	C(C[4]C[4]2)(OC)(O)	C[4](C[4]C[4]C)2(COO)	O(CC[4]O)(CH3)	C(C[4]C[4]2)(OC)(O)	C[4](C[4]C[4]C)2(COO){1|H<1>,1|P<4>}	O(CC[4]O)(CH3)	110.8030	0.000	1	110.8030	0.000	1	108.2025	13.525	2	108.2025	13.525	2	113.5584	17.484	40	113.5584	17.484	40
930	846	893	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	3:4:3:	3:3:	C[4]-3:O-2:H-1:	N[4]-3:C[4]-4:C-3:	C[6a]-3:C-3:	C(C[4]C[4]N[4])(OC[6a])(H)	C[4](N[4]C[6a]C[4])(C[4]C[4]HO)(CHO)	O(C[6a]C[6a]2)(CC[4]H)	C(C[4]C[4]N[4])(OC[6a])(H)	C[4](N[4]C[6a]C[4])(C[4]C[4]HO)(CHO){1|O<1>,2|C<3>}	O(C[6a]C[6a]2)(CC[4]H)	122.1430	0.157	2	122.1430	0.025	2	122.1430	0.025	2	122.1430	0.025	2	113.5584	17.484	40	113.5584	17.484	40
930	846	893	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	3:4:3:	3:4:	C[4]-3:O-2:O-1:	C[4]-3:C[4]-4:C-3:	C-3:C-4:	C(C[4]C[4]2)(OC)(O)	C[4](C[4]C[6a]C[4])(C[4]C[4]CN)(COO)	O(CC[4]O)(CH3)	C(C[4]C[4]2)(OC)(O)	C[4](C[4]C[6a]C[4])(C[4]C[4]CN)(COO){3|C<3>}	O(CC[4]O)(CH3)	111.7210	0.820	5	111.7210	0.673	5	111.7210	0.673	5	111.7210	0.673	5	113.5584	17.484	40	113.5584	17.484	40
930	846	893	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	4:3:3:	3:1:	C[4]-3:O-2:O-1:	C[4,5,6]-4:C[4]-3:C-3:	C-3:H-1:	C(C[4]C[4,5,6]C[4])(OH)(O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C[6a])(COO)	O(CC[4]O)(H)	C(C[4]C[4,5,6]C[4])(OH)(O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C[6a])(COO){2|C<3>,2|H<1>,3|C<4>}	O(CC[4]O)(H)	111.3555	0.187	2	111.3555	0.035	2	111.3555	0.035	2	111.3555	0.035	2	113.5584	17.484	40	113.5584	17.484	40
930	846	893	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	4:3:3:	3:4:	C[4]-3:O-2:O-1:	C[4,4]-4:C[4]-3:C-3:	C-3:C-4:	C(C[4]C[4,4]C[4])(OC)(O)	C[4](C[4,4]C[4,4]C[4]C)(C[4]C[4,4]C[5])(COO)	O(CC[4]O)(CCHH)	C(C[4]C[4,4]C[4])(OC)(O)	C[4](C[4,4]C[4,4]C[4]C)(C[4]C[4,4]C[5])(COO){1|Fe<10>,1|C<3>,4|C<4>}	O(CC[4]O)(CCHH)	111.2980	0.000	1	111.2980	0.000	1	111.2980	0.000	1	112.1356	2.209	22	113.5584	17.484	40	113.5584	17.484	40
930	846	893	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	4:3:3:	3:4:	C[4]-3:O-2:O-1:	C[4,5,6]-4:C[4]-3:C-3:	C-3:C-4:	C(C[4]C[4,5,6]C[4])(OC)(O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C)(COO)	O(CC[4]O)(CCHH)	C(C[4]C[4,5,6]C[4])(OC)(O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[4]O)(CCHH)	111.1880	0.000	1	111.1880	0.000	1	112.3304	2.544	17	112.1356	2.209	22	113.5584	17.484	40	113.5584	17.484	40
930	846	893	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	4:3:3:	3:4:	C[4]-3:O-2:O-1:	C[4,5,6]-4:C[4]-3:C-3:	C-3:C-4:	C(C[4]C[4,5,6]C[4])(OC)(O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C)(COO)	O(CC[4]O)(CH3)	C(C[4]C[4,5,6]C[4])(OC)(O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C)(COO){1|O<2>,2|C<4>,2|H<1>}	O(CC[4]O)(CH3)	112.8576	1.335	12	112.6857	2.318	14	112.3304	2.544	17	112.1356	2.209	22	113.5584	17.484	40	113.5584	17.484	40
930	846	893	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	4:3:3:	3:4:	C[4]-3:O-2:O-1:	C[4,5,6]-4:C[4]-3:C-3:	C-3:C-4:	C(C[4]C[4,5,6]C[4])(OC)(O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C)(COO)	O(CC[4]O)(CH3)	C(C[4]C[4,5,6]C[4])(OC)(O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C)(COO){2|H<1>,3|C<4>}	O(CC[4]O)(CH3)	111.6545	2.836	2	112.6857	2.318	14	112.3304	2.544	17	112.1356	2.209	22	113.5584	17.484	40	113.5584	17.484	40
930	846	893	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	4:3:3:	3:4:	C[4]-3:O-2:O-1:	C[4,5,6]-4:C[4]-3:C-3:	C-3:C-4:	C(C[4]C[4,5,6]C[4])(OC)(O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C[6a])(COO)	O(CC[4]O)(CCHH)	C(C[4]C[4,5,6]C[4])(OC)(O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C[6a])(COO){2|C<3>,2|H<1>,3|C<4>}	O(CC[4]O)(CCHH)	110.4140	0.393	2	110.4140	0.155	2	112.3304	2.544	17	112.1356	2.209	22	113.5584	17.484	40	113.5584	17.484	40
930	846	893	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	4:3:3:	3:4:	C[4]-3:O-2:O-1:	C[4,5]-4:C[4]-3:C-3:	C-3:C-4:	C(C[4]C[4,5]C[4])(OC)(O)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]C)(COO)	O(CC[4]O)(CH3)	C(C[4]C[4,5]C[4])(OC)(O)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]C)(COO){1|C<4>,1|N<3>,3|H<1>}	O(CC[4]O)(CH3)	110.9710	0.000	1	110.9710	0.000	1	111.9485	1.911	2	112.1356	2.209	22	113.5584	17.484	40	113.5584	17.484	40
930	846	893	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	4:3:3:	3:4:	C[4]-3:O-2:O-1:	C[4,5]-4:C[4]-3:C-3:	C-3:C-4:	C(C[4]C[4,5]C[4])(OC)(O)	C[4](C[4,5]C[4,5]N[5]H)(C[4]C[4,5]C)(COO)	O(CC[4]O)(CH3)	C(C[4]C[4,5]C[4])(OC)(O)	C[4](C[4,5]C[4,5]N[5]H)(C[4]C[4,5]C)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[4]O)(CH3)	112.9260	0.000	1	112.9260	0.000	1	111.9485	1.911	2	112.1356	2.209	22	113.5584	17.484	40	113.5584	17.484	40
930	846	893	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	4:3:3:	3:4:	C[4]-3:O-2:O-1:	C[4]-4:C[4]-3:C-3:	C-3:C-4:	C(C[4]C[4]2)(OC)(O)	C[4](C[4]C[4]P[6]H)(C[4]C[4]C)(COO)	O(CC[4]O)(CH3)	C(C[4]C[4]2)(OC)(O)	C[4](C[4]C[4]P[6]H)(C[4]C[4]C)(COO){1|C<3>,1|O<1>,2|O<2>}	O(CC[4]O)(CH3)	111.3560	0.000	1	111.3560	0.000	1	111.3560	0.000	1	112.1356	2.209	22	113.5584	17.484	40	113.5584	17.484	40
930	846	893	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	4:3:3:	3:4:	C[4]-3:O-2:Se-1:	C[4,5,6]-4:C[4]-3:C-3:	C-3:C-4:	C(C[4]C[4,5,6]C[4])(OC)(Se)	C[4](C[4,5,6]C[4,6]N[5,6]O[5])(C[4]C[4,6]C[6a])(CSeO)	O(CC[4]Se)(CCHH)	C(C[4]C[4,5,6]C[4])(OC)(Se)	C[4](C[4,5,6]C[4,6]N[5,6]O[5])(C[4]C[4,6]C[6a])(CSeO){3|C<3>,4|C<4>}	O(CC[4]Se)(CCHH)	110.8160	0.000	1	110.8160	0.000	1	110.8160	0.000	1	112.1356	2.209	22	113.5584	17.484	40	113.5584	17.484	40
930	846	893	0:SP2_SP2_SP2	C	C[4]	O	3:2:1:	4:3:3:	4:3:	C[4]-3:O-2:H-1:	C[4]-4:C[4]-3:C-3:	P-4:C-3:	C(C[4]C[4]2)(OP)(H)	C[4](C[4]C[4]HH)(C[4]C[4]C)(CHO)	O(PC[6a]OO)(CC[4]H)	C(C[4]C[4]2)(OP)(H)	C[4](C[4]C[4]HH)(C[4]C[4]C)(CHO){2|H<1>}	O(PC[6a]OO)(CC[4]H)	122.5225	0.993	2	122.5225	0.987	2	122.5225	0.987	2	122.5225	0.987	2	113.5584	17.484	40	113.5584	17.484	40
930	846	893	0:SP2_SP2_SP2	C	C[4]	O	3:3:2:	4:3:3:	3:3:	C[6a]-3:C[4]-3:O-2:	C[4]-4:C[4]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2)(OC)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]C)(CC[6a]O)	O(CC[6a]C[4])(CCO)	C(C[6a]C[6a]2)(C[4]C[4]2)(OC)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]C)(CC[6a]O){1|O<2>,3|C<3>}	O(CC[6a]C[4])(CCO)	117.4400	0.000	1	117.4400	0.000	1	117.4400	0.000	1	117.4400	0.000	1	113.5584	17.484	40	113.5584	17.484	40
930	846	893	0:SP2_SP2_SP2	C	C[4]	O	3:3:2:	4:3:3:	3:4:	C[6a]-3:C[4]-3:O-2:	C[4]-4:C[4]-3:C-3:	C-3:P-4:	C(C[6a]C[6a]2)(C[4]C[4]2)(OP)	C[4](C[4]C[4]CH)(C[4]C[4]C)(CC[6a]O)	O(CC[6a]C[4])(PC[6a]OO)	C(C[6a]C[6a]2)(C[4]C[4]2)(OP)	C[4](C[4]C[4]CH)(C[4]C[4]C)(CC[6a]O){1|C<3>}	O(CC[6a]C[4])(PC[6a]OO)	122.5370	0.000	1	122.5370	0.000	1	121.6070	1.730	2	121.6070	1.730	2	113.5584	17.484	40	113.5584	17.484	40
930	846	893	0:SP2_SP2_SP2	C	C[4]	O	3:3:2:	4:3:3:	3:4:	C[6a]-3:C[4]-3:O-2:	C[4]-4:C[4]-3:C-3:	C-3:P-4:	C(C[6a]C[6a]2)(C[4]C[4]2)(OP)	C[4](C[4]C[4]HH)(C[4]C[4]C)(CC[6a]O)	O(CC[6a]C[4])(PC[6a]OO)	C(C[6a]C[6a]2)(C[4]C[4]2)(OP)	C[4](C[4]C[4]HH)(C[4]C[4]C)(CC[6a]O){1|C<3>}	O(CC[6a]C[4])(PC[6a]OO)	120.6770	0.000	1	120.6770	0.000	1	121.6070	1.730	2	121.6070	1.730	2	113.5584	17.484	40	113.5584	17.484	40
930	846	893	0:SP2_SP2_SP2	C	C[4]	O	3:3:2:	4:4:3:	3:4:	C[6a]-3:C[4]-3:O-2:	C[4]-4:C[4]-4:C-3:	C-3:P-4:	C(C[6a]C[6a]2)(C[4]C[4]2)(OP)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CC[6a]O)	O(CC[6a]C[4])(PC[6a]OO)	C(C[6a]C[6a]2)(C[4]C[4]2)(OP)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CC[6a]O){1|C<3>,1|H<1>}	O(CC[6a]C[4])(PC[6a]OO)	118.0150	0.000	1	118.0150	0.000	1	118.0150	0.000	1	118.0150	0.000	1	113.5584	17.484	40	113.5584	17.484	40
930	846	924	0:SP2_SP-NON_SP2	C	C[4]	Br	3:3:1:	4:3:3:	3:	C[6a]-3:C[4]-3:Br-1:	C[4]-4:C[4]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[4]C[4]2)(Br)	C[4](C[4]C[6]O[4]H)(C[4]O[4]O)(CC[6a]Br)	Br(CC[6a]C[4])	C(C[6a]C[6a]2)(C[4]C[4]2)(Br)	C[4](C[4]C[6]O[4]H)(C[4]O[4]O)(CC[6a]Br){1|H<1>,2|C<4>}	Br(CC[6a]C[4])	117.3360	0.000	1	117.3360	0.000	1	117.3360	0.000	1	117.3360	0.000	1	115.6620	5.605	2	115.6620	5.605	2
930	846	924	0:SP2_SP-NON_SP2	C	C[4]	Br	3:4:1:	4:3:3:	3:	C[4]-3:Si-4:Br-1:	C[4]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4]2)(SiC3)(Br)	C[4](C[4]C[4]CC)(C[4]C[4]Br)(CBrSi)	Br(CC[4]Si)	C(C[4]C[4]2)(SiC3)(Br)	C[4](C[4]C[4]CC)(C[4]C[4]Br)(CBrSi){1|N<3>}	Br(CC[4]Si)	113.9880	0.000	1	113.9880	0.000	1	113.9880	0.000	1	113.9880	0.000	1	115.6620	5.605	2	115.6620	5.605	2
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:3:1:	3:4:3:	3:2:1:	C[4]-3:C-3:H-1:	N[4,5]-3:C[4]-4:C-3:	C-3:O-2:O-1:	C(C[4]N[4,5]C[4])(COO)(H)	C[4](N[4,5]C[4,5]S[5])(C[4]C[4,5]HH)(CCH)	C(CC[4]H)(OC)(O)	C(C[4]N[4,5]C[4])(COO)(H)	C[4](N[4,5]C[4,5]S[5])(C[4]C[4,5]HH)(CCH){2|O<1>,3|C<3>}	C(CC[4]H)(OC)(O)	119.8720	0.000	1	119.8720	0.000	1	119.8720	0.000	1	120.4435	0.653	2	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:3:1:	3:4:3:	3:2:1:	C[4]-3:C-3:H-1:	N[4,6]-3:C[4]-4:C-3:	C-3:O-2:O-1:	C(C[4]N[4,6]C[4])(COO)(H)	C[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(CCH)	C(CC[4]H)(OC)(O)	C(C[4]N[4,6]C[4])(COO)(H)	C[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(CCH){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C(CC[4]H)(OC)(O)	121.0150	0.000	1	121.0150	0.000	1	121.0150	0.000	1	120.4435	0.653	2	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:3:1:	4:2:3:	3:2:1:	C[4]-3:C-3:H-1:	C[4]-4:O[4]-2:C-3:	C-3:O-2:O-1:	C(C[4]C[4]O[4])(COO)(H)	C[4](C[4]C[4]CH)(O[4]C[4])(CCH)	C(CC[4]H)(OC)(O)	C(C[4]C[4]O[4])(COO)(H)	C[4](C[4]C[4]CH)(O[4]C[4])(CCH){1|C<3>,1|C<4>}	C(CC[4]H)(OC)(O)	119.6017	0.346	3	119.6017	0.120	3	119.6017	0.120	3	119.6017	0.120	3	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:3:1:	4:3:3:	3:2:1:	C[4]-3:C-3:H-1:	C[4,4]-4:N[4]-3:C-3:	C-3:O-2:O-1:	C(C[4]C[4,4]N[4])(COO)(H)	C[4](C[4,4]C[4,4]C[4]H)(N[4]C[4,4]H)(CCH)	C(CC[4]H)(OC)(O)	C(C[4]C[4,4]N[4])(COO)(H)	C[4](C[4,4]C[4,4]C[4]H)(N[4]C[4,4]H)(CCH){1|C<4>,1|N<3>,1|O<1>}	C(CC[4]H)(OC)(O)	121.8405	0.086	2	121.8405	0.007	2	121.8405	0.007	2	121.8405	0.007	2	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:3:1:	4:3:3:	3:3:1:	C[4]-3:C-3:H-1:	B[4]-4:C[4]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[4]B[4]C[4])(CC[6a]H)(H)	C[4](B[4]C[6a]2P[4])(C[4]C[6]P[4])(CCH)	C(C[6a]C[6a]2)(CC[4]H)(H)	C(C[4]B[4]C[4])(CC[6a]H)(H)	C[4](B[4]C[6a]2P[4])(C[4]C[6]P[4])(CCH){1|C<4>,7|C<3>}	C(C[6a]C[6a]2)(CC[4]H)(H)	123.2910	0.000	1	123.2910	0.000	1	123.8770	0.242	4	123.5143	0.461	6	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:3:1:	4:3:3:	3:3:1:	C[4]-3:C-3:H-1:	B[4]-4:C[4]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[4]B[4]C[4])(CC[6a]H)(H)	C[4](B[4]C[6a]2P[4])(C[4]C[6a]P[4])(CCH)	C(C[6a]C[6a]2)(CC[4]H)(H)	C(C[4]B[4]C[4])(CC[6a]H)(H)	C[4](B[4]C[6a]2P[4])(C[4]C[6a]P[4])(CCH){8|C<3>}	C(C[6a]C[6a]2)(CC[4]H)(H)	124.3280	0.000	1	124.3280	0.000	1	123.8770	0.242	4	123.5143	0.461	6	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:3:1:	4:3:3:	3:3:1:	C[4]-3:C-3:H-1:	B[4]-4:C[4]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[4]B[4]C[4])(CC[6a]H)(H)	C[4](B[4]C[6a]2P[4])(C[4]P[4]C)(CCH)	C(C[6a]C[6a]2)(CC[4]H)(H)	C(C[4]B[4]C[4])(CC[6a]H)(H)	C[4](B[4]C[6a]2P[4])(C[4]P[4]C)(CCH){6|C<3>}	C(C[6a]C[6a]2)(CC[4]H)(H)	123.9445	0.411	2	123.9445	0.169	2	123.8770	0.242	4	123.5143	0.461	6	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:3:1:	4:3:3:	3:3:1:	C[4]-3:C-3:H-1:	C[4,6]-4:C[4]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[4]C[4,6]C[4])(CC[6a]H)(H)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]C[6a])(CCH)	C(C[6a]C[6a]2)(CC[4]H)(H)	C(C[4]C[4,6]C[4])(CC[6a]H)(H)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]C[6a])(CCH){2|C<3>,2|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[4]H)(H)	122.8160	0.000	1	122.8160	0.000	1	122.8160	0.000	1	123.5143	0.461	6	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:3:1:	4:3:3:	3:3:1:	C[4]-3:C-3:H-1:	C[4]-4:C[4]-3:C-3:	C-3:C-3:H-1:	C(C[4]C[4]2)(CCH)(H)	C[4](C[4]C[6a]N[4]H)(C[4]C[6a]N[4])(CCH)	C(CC[6a]H)(CC[4]H)(H)	C(C[4]C[4]2)(CCH)(H)	C[4](C[4]C[6a]N[4]H)(C[4]C[6a]N[4])(CCH){1|O<1>,4|C<3>}	C(CC[6a]H)(CC[4]H)(H)	122.7620	0.000	1	122.7620	0.000	1	122.7620	0.000	1	123.5143	0.461	6	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:3:1:	4:3:3:	3:4:1:	C[4]-3:C-3:H-1:	B[4]-4:C[4]-3:C-3:	C-3:C-4:H-1:	C(C[4]B[4]C[4])(CCH)(H)	C[4](B[4]C[6a]2P[4])(C[4]C[6]P[4])(CCH)	C(CC[4]H)(CC3)(H)	C(C[4]B[4]C[4])(CCH)(H)	C[4](B[4]C[6a]2P[4])(C[4]C[6]P[4])(CCH){1|C<4>,7|C<3>}	C(CC[4]H)(CC3)(H)	123.6760	0.000	1	123.6760	0.000	1	124.0307	1.242	4	124.0307	1.242	4	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:3:1:	4:3:3:	3:4:1:	C[4]-3:C-3:H-1:	B[4]-4:C[4]-3:C-3:	C-3:C-4:H-1:	C(C[4]B[4]C[4])(CCH)(H)	C[4](B[4]C[6a]2P[4])(C[4]C[6a]P[4])(CCH)	C(CC[4]H)(CCHH)(H)	C(C[4]B[4]C[4])(CCH)(H)	C[4](B[4]C[6a]2P[4])(C[4]C[6a]P[4])(CCH){8|C<3>}	C(CC[4]H)(CCHH)(H)	125.4050	0.000	1	125.4050	0.000	1	124.0307	1.242	4	124.0307	1.242	4	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:3:1:	4:3:3:	3:4:1:	C[4]-3:C-3:H-1:	B[4]-4:C[4]-3:C-3:	C-3:C-4:H-1:	C(C[4]B[4]C[4])(CCH)(H)	C[4](B[4]C[6a]2P[4])(C[4]P[4]C)(CCH)	C(CC[4]H)(CC3)(H)	C(C[4]B[4]C[4])(CCH)(H)	C[4](B[4]C[6a]2P[4])(C[4]P[4]C)(CCH){6|C<3>}	C(CC[4]H)(CC3)(H)	123.5210	1.092	2	123.5210	1.192	2	124.0307	1.242	4	124.0307	1.242	4	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:3:1:	4:4:3:	3:2:1:	C[4]-3:C-3:H-1:	C[4]-4:C[4]-4:C-3:	C-3:O-2:O-1:	C(C[4]C[4]2)(COO)(H)	C[4](C[4]C[4,6]CH)(C[4]C[4,6]HH)(CCH)	C(CC[4]H)(OC[6a])(O)	C(C[4]C[4]2)(COO)(H)	C[4](C[4]C[4,6]CH)(C[4]C[4,6]HH)(CCH){1|C<3>,1|C<4>}	C(CC[4]H)(OC[6a])(O)	120.9810	0.000	1	120.9810	0.000	1	121.4648	1.440	5	121.4648	1.440	5	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:3:1:	4:4:3:	3:2:1:	C[4]-3:C-3:H-1:	C[4]-4:C[4]-4:C-3:	C-3:O-2:O-1:	C(C[4]C[4]2)(COO)(H)	C[4](C[4]C[4]HH)2(CCH)	C(CC[4]H)(OH)(O)	C(C[4]C[4]2)(COO)(H)	C[4](C[4]C[4]HH)2(CCH){1|C<3>,1|C<4>}	C(CC[4]H)(OH)(O)	122.1850	1.421	2	121.5858	1.822	4	121.4648	1.440	5	121.4648	1.440	5	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:3:1:	4:4:3:	3:2:1:	C[4]-3:C-3:H-1:	C[4]-4:C[4]-4:C-3:	C-3:O-2:O-1:	C(C[4]C[4]2)(COO)(H)	C[4](C[4]C[4]HH)2(CCH)	C(CC[4]H)(OH)(O)	C(C[4]C[4]2)(COO)(H)	C[4](C[4]C[4]HH)2(CCH){2|C<3>}	C(CC[4]H)(OH)(O)	120.9865	1.418	2	121.5858	1.822	4	121.4648	1.440	5	121.4648	1.440	5	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:3:3:	3:4:3:	3:3:1:	C[4]-3:C-3:N-3:	C[4]-3:C[4]-4:C-3:	C[6a]-3:C-3:H-1:	C(C[4]C[4]2)(CC[6a]H)(NCS)	C[4](C[4]C[6a]C[4])(C[4]C[4]HH)(CCN)	C(C[6a]C[6a]2)(CC[4]N)(H)	C(C[4]C[4]2)(CC[6a]H)(NCS)	C[4](C[4]C[6a]C[4])(C[4]C[4]HH)(CCN){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[4]N)(H)	122.9255	0.189	2	122.9255	0.036	2	122.9255	0.036	2	122.9255	0.036	2	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:3:3:	4:3:3:	3:3:1:	C[6a]-3:C[4]-3:C-3:	C[4]-4:C[4]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[6a]C[6a]2)(C[4]C[4]2)(CC[6a]O)	C[4](C[4]C[4]HH)(C[4]C[4]O)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[4])(O)	C(C[6a]C[6a]2)(C[4]C[4]2)(CC[6a]O)	C[4](C[4]C[4]HH)(C[4]C[4]O)(CC[6a]C){2|H<1>}	C(C[6a]C[6a]2)(CC[6a]C[4])(O)	116.9540	0.000	1	116.9540	0.000	1	116.9540	0.000	1	116.9540	0.000	1	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:3:3:	4:3:3:	3:3:4:	C[4]-3:C[6a]-3:C-3:	Si[4]-4:C[4]-3:C-3:	C-3:C-3:C-4:	C(C[4]Si[4]C[4])(C[6a]C[6a]2)(CCC)	C[4](Si[4]C[4]CC)(C[4]C[4]H)(CC[6a]C)	C(CC[6a]C[4])(CC[6a]H)(CCHH)	C(C[4]Si[4]C[4])(C[6a]C[6a]2)(CCC)	C[4](Si[4]C[4]CC)(C[4]C[4]H)(CC[6a]C){1|C<3>}	C(CC[6a]C[4])(CC[6a]H)(CCHH)	121.0030	0.000	1	121.0030	0.000	1	121.0030	0.000	1	121.0030	0.000	1	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:3:3:	4:4:3:	3:3:1:	C[6a]-3:C[4]-3:C-3:	C[4]-4:C[4]-4:C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(C[4]C[4]2)(CCH)	C[4](C[4]C[6a]C[4]C)(C[4]C[4]HH)(CC[6a]C)	C(CC[6a]C[4])(CHN)(H)	C(C[6a]C[6a]2)(C[4]C[4]2)(CCH)	C[4](C[4]C[6a]C[4]C)(C[4]C[4]HH)(CC[6a]C){2|C<3>,2|H<1>}	C(CC[6a]C[4])(CHN)(H)	121.8360	0.229	2	121.8360	0.052	2	121.8360	0.052	2	121.8360	0.052	2	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:3:4:	4:3:3:	4:3:1:	C[4]-3:C-3:C-4:	C[4]-4:C[4]-3:C-3:	C[6]-4:C-3:H-1:	C(C[4]C[4]2)(CC[6]H)(CH3)	C[4](C[4]C[4]C[6]C)(C[4]C[4]C)(CCC)	C(C[6]C[6]2H)(CC[4]C)(H)	C(C[4]C[4]2)(CC[6]H)(CH3)	C[4](C[4]C[4]C[6]C)(C[4]C[4]C)(CCC){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C(C[6]C[6]2H)(CC[4]C)(H)	126.7440	0.000	1	126.7440	0.000	1	127.4790	1.080	2	127.4790	1.080	2	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:3:4:	4:3:3:	4:3:1:	C[4]-3:C-3:C-4:	C[4]-4:C[4]-3:C-3:	C[6]-4:C-3:H-1:	C(C[4]C[4]2)(CC[6]H)(CH3)	C[4](C[4]C[4]C[6]C)(C[4]C[4]C)(CCC)	C(C[6]C[6]N[6]H)(CC[4]C)(H)	C(C[4]C[4]2)(CC[6]H)(CH3)	C[4](C[4]C[4]C[6]C)(C[4]C[4]C)(CCC){1|H<1>,2|C<3>,2|C<4>}	C(C[6]C[6]N[6]H)(CC[4]C)(H)	128.2140	0.000	1	128.2140	0.000	1	127.4790	1.080	2	127.4790	1.080	2	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:4:3:	3:3:3:	3:3:1:	C[4]-3:Si-4:C-3:	N[4]-3:N[4]-3:C-3:	C-3:N-3:H-1:	C(C[4]N[4]2)(SiC3)(CHN)	C[4](N[4]B[4]C)2(CSiC)	C(CC[4]Si)(NCC)(H)	C(C[4]N[4]2)(SiC3)(CHN)	C[4](N[4]B[4]C)2(CSiC){2|C<3>}	C(CC[4]Si)(NCC)(H)	109.1150	0.000	1	109.1150	0.000	1	109.1150	0.000	1	109.1150	0.000	1	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:4:3:	4:3:3:	3:1:1:	C[4]-3:C-4:C-3:	C[4]-4:C[4]-3:C-3:	C-3:H-1:H-1:	C(C[4]C[4]2)(CH3)(CHH)	C[4](C[4]C[4]CH)(C[4]C[4]C)(CCC)	C(CC[4]C)(H)2	C(C[4]C[4]2)(CH3)(CHH)	C[4](C[4]C[4]CH)(C[4]C[4]C)(CCC){1|C<3>,1|H<1>}	C(CC[4]C)(H)2	119.4370	0.000	1	119.4370	0.000	1	119.4370	0.000	1	121.1780	1.449	5	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:4:3:	4:3:3:	3:1:1:	C[4]-3:C-4:C-3:	P[4]-4:C[4]-3:C-3:	C-3:H-1:H-1:	C(C[4]C[4]P[4])(CH3)(CHH)	C[4](P[4]C[6a]2B[4])(C[4]B[4]C)(CCC)	C(CC[4]C)(H)2	C(C[4]C[4]P[4])(CH3)(CHH)	C[4](P[4]C[6a]2B[4])(C[4]B[4]C)(CCC){6|C<3>}	C(CC[4]C)(H)2	121.6132	0.818	4	121.6132	0.669	4	121.6132	0.669	4	121.1780	1.449	5	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:4:3:	4:3:3:	3:3:1:	C[4]-3:C-4:C-3:	C[4,5]-4:C[4,6]-3:C-3:	C-3:C-3:H-1:	C(C[4]C[4,5]C[4,6])(CHHO)(CCH)	C[4](C[4,5]C[4,5,6]O[5]H)(C[4,6]C[4,5,6]C[6])(CCC)	C(CC[4]C)(CCH)(H)	C(C[4]C[4,5]C[4,6])(CHHO)(CCH)	C[4](C[4,5]C[4,5,6]O[5]H)(C[4,6]C[4,5,6]C[6])(CCC){1|H<1>,1|O<2>,4|C<4>}	C(CC[4]C)(CCH)(H)	124.7990	0.000	1	124.7990	0.000	1	124.7990	0.000	1	125.4320	0.801	2	122.0056	9.609	38	122.0056	9.609	38
930	846	930	0:SP2_SP2_SP2	C	C[4]	C	3:4:3:	4:3:3:	3:3:1:	C[4]-3:C-4:C-3:	C[4,5]-4:C[4]-3:C-3:	C-3:C-3:H-1:	C(C[4]C[4,5]C[4])(CHHO)(CCH)	C[4](C[4,5]C[4,5]O[5]H)(C[4]C[4,5]C)(CCC)	C(CC[4]C)(CCH)(H)	C(C[4]C[4,5]C[4])(CHHO)(CCH)	C[4](C[4,5]C[4,5]O[5]H)(C[4]C[4,5]C)(CCC){1|O<2>,2|C<4>}	C(CC[4]C)(CCH)(H)	126.0650	0.000	1	126.0650	0.000	1	126.0650	0.000	1	125.4320	0.801	2	122.0056	9.609	38	122.0056	9.609	38
930	846	941	0:SP2_SP2_SP2	C	C[4]	N	3:3:2:	4:3:3:	3:4:	C[6a]-3:C[4]-3:N-2:	C[4]-4:C[4]-3:C-3:	C-3:S-4:	C(C[6a]C[6a]2)(C[4]C[4]2)(NS)	C[4](C[4]C[4]HH)(C[4]C[4]C)(CC[6a]N)	N(CC[6a]C[4])(SO3)	C(C[6a]C[6a]2)(C[4]C[4]2)(NS)	C[4](C[4]C[4]HH)(C[4]C[4]C)(CC[6a]N){2|H<1>}	N(CC[6a]C[4])(SO3)	126.5422	0.570	4	126.5422	0.325	4	126.5422	0.325	4	126.5422	0.325	4	126.5422	0.325	4	126.5422	0.325	4
930	846	951	0:SP2_SP-NON_SP2	C	C[4,5]	H	3:1:1:	4:4:3:	3:	C[4,5]-3:H-1:H-1:	C[4,3x5,6]-4:C[4,5,5,6]-4:C-3:	C-3:	C(C[4,5]C[4,3x5,6]C[4,5,5,6])(H)2	C[4,5](C[4,3x5,6]C[4,5,5,6,6]C[3x5,6]C[6])(C[4,5,5,6]C[4,5,5,6,6]C[5,5,6]H)(CHH)	H(CC[4,5]H)	C(C[4,5]C[4,3x5,6]C[4,5,5,6])(H)2	C[4,5](C[4,3x5,6]C[4,5,5,6,6]C[3x5,6]C[6])(C[4,5,5,6]C[4,5,5,6,6]C[5,5,6]H)(CHH){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	H(CC[4,5]H)	119.9245	12.965	2	119.9245	168.086	2	119.9245	168.086	2	119.9245	168.086	2	119.9245	168.086	2	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:1:1:	3:4:3:	3:	C[4]-3:H-1:H-1:	C[4]-3:C[4]-4:C-3:	C-3:	C(C[4]C[4]2)(H)2	C[4](C[4]C[6a]C[4])(C[4]C[4]HH)(CHH)	H(CC[4]H)	C(C[4]C[4]2)(H)2	C[4](C[4]C[6a]C[4])(C[4]C[4]HH)(CHH){3|C<3>}	H(CC[4]H)	119.9990	0.006	2	119.9990	0.000	2	119.9990	0.000	2	119.3530	0.654	4	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:1:1:	3:4:3:	3:	C[4]-3:H-1:O-1:	C[4]-3:C[4]-4:C-3:	C-3:	C(C[4]C[4]2)(H)(O)	C[4](C[4]C[4]C[6])(C[4]C[4]HH)(CHO)	H(CC[4]O)	C(C[4]C[4]2)(H)(O)	C[4](C[4]C[4]C[6])(C[4]C[4]HH)(CHO){1|Si<4>,1|H<1>,2|C<3>}	H(CC[4]O)	118.7070	0.540	2	118.7070	0.292	2	118.7070	0.292	2	119.3530	0.654	4	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:1:1:	4:3:3:	3:	C[4]-3:H-1:H-1:	C[4]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4]2)(H)2	C[4](C[4]C[4]C[6]H)(C[4]C[6a]C[4])(CHH)	H(CC[4]H)	C(C[4]C[4]2)(H)2	C[4](C[4]C[4]C[6]H)(C[4]C[6a]C[4])(CHH){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	H(CC[4]H)	124.8300	2.623	2	124.8300	6.882	2	121.6007	7.634	6	121.6007	7.634	6	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:1:1:	4:3:3:	3:	C[4]-3:H-1:H-1:	C[4]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4]2)(H)2	C[4](C[4]C[4]ZrN)(C[4]C[4]C)(CHH)	H(CC[4]H)	C(C[4]C[4]2)(H)2	C[4](C[4]C[4]ZrN)(C[4]C[4]C)(CHH){1|N<3>}	H(CC[4]H)	119.9860	0.037	4	119.9860	0.001	4	121.6007	7.634	6	121.6007	7.634	6	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:1:1:	4:4:3:	3:	C[4]-3:H-1:H-1:	C[3,4]-4:C[4,6]-4:C-3:	C-3:	C(C[4]C[3,4]C[4,6])(H)2	C[4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6]H)(CHH)	H(CC[4]H)	C(C[4]C[3,4]C[4,6])(H)2	C[4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6]H)(CHH){1|N<3>,2|C<3>,6|H<1>}	H(CC[4]H)	120.0243	0.047	3	120.0243	0.002	3	120.0243	0.002	3	119.8289	0.586	15	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:1:1:	4:4:3:	3:	C[4]-3:H-1:H-1:	C[4,5]-4:C[4]-4:C-3:	C-3:	C(C[4]C[4,5]C[4])(H)2	C[4](C[4,5]C[4,5]C[5]Cl)(C[4]C[4,5]C[6a]H)(CHH)	H(CC[4]H)	C(C[4]C[4,5]C[4])(H)2	C[4](C[4,5]C[4,5]C[5]Cl)(C[4]C[4,5]C[6a]H)(CHH){1|Cl<1>,1|N<3>,1|O<1>,3|C<3>}	H(CC[4]H)	118.5990	2.164	2	118.5990	4.682	2	119.5557	1.487	6	119.8289	0.586	15	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:1:1:	4:4:3:	3:	C[4]-3:H-1:H-1:	C[4,5]-4:C[4]-4:C-3:	C-3:	C(C[4]C[4,5]C[4])(H)2	C[4](C[4,5]C[5,6a]N[4,5]C)(C[4]N[4,5]HN)(CHH)	H(CC[4]H)	C(C[4]C[4,5]C[4])(H)2	C[4](C[4,5]C[5,6a]N[4,5]C)(C[4]N[4,5]HN)(CHH){1|S<4>,2|C<3>}	H(CC[4]H)	120.0340	0.041	4	120.0340	0.002	4	119.5557	1.487	6	119.8289	0.586	15	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:1:1:	4:4:3:	3:	C[4]-3:H-1:H-1:	C[4]-4:C[4]-4:C-3:	C-3:	C(C[4]C[4]2)(H)2	C[4](C[4]C[4]CH)(C[4]C[4]HO)(CHH)	H(CC[4]H)	C(C[4]C[4]2)(H)2	C[4](C[4]C[4]CH)(C[4]C[4]HO)(CHH){1|C<3>,1|H<1>}	H(CC[4]H)	120.0235	0.084	2	120.0235	0.007	2	120.0043	0.004	6	119.8289	0.586	15	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:1:1:	4:4:3:	3:	C[4]-3:H-1:H-1:	C[4]-4:C[4]-4:C-3:	C-3:	C(C[4]C[4]2)(H)2	C[4](C[4]C[4]HH)(C[4]C[4]HN)(CHH)	H(CC[4]H)	C(C[4]C[4]2)(H)2	C[4](C[4]C[4]HH)(C[4]C[4]HN)(CHH){1|C<3>}	H(CC[4]H)	119.9745	0.037	2	119.9745	0.001	2	120.0043	0.004	6	119.8289	0.586	15	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:1:1:	4:4:3:	3:	C[4]-3:H-1:H-1:	C[4]-4:C[4]-4:C-3:	C-3:	C(C[4]C[4]2)(H)2	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HN)(CHH)	H(CC[4]H)	C(C[4]C[4]2)(H)2	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HN)(CHH){4|C<3>}	H(CC[4]H)	120.0150	0.083	2	120.0150	0.007	2	120.0043	0.004	6	119.8289	0.586	15	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:2:1:	3:4:3:	3:	C[4]-3:O-2:H-1:	N[4]-3:C[4]-4:C-3:	C-3:	C(C[4]C[4]N[4])(OC[6a])(H)	C[4](N[4]C[6a]C[4])(C[4]C[4]HO)(CHO)	H(CC[4]O)	C(C[4]C[4]N[4])(OC[6a])(H)	C[4](N[4]C[6a]C[4])(C[4]C[4]HO)(CHO){1|O<1>,2|C<3>}	H(CC[4]O)	118.9495	0.080	2	118.9495	0.006	2	118.9495	0.006	2	118.9495	0.006	2	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:2:1:	4:3:3:	3:	C[4]-3:O-2:H-1:	C[4]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4]2)(OP)(H)	C[4](C[4]C[4]HH)(C[4]C[4]C)(CHO)	H(CC[4]O)	C(C[4]C[4]2)(OP)(H)	C[4](C[4]C[4]HH)(C[4]C[4]C)(CHO){2|H<1>}	H(CC[4]O)	118.7425	0.470	2	118.7425	0.221	2	118.7425	0.221	2	118.7425	0.221	2	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	2:2:3:	3:	C[4]-3:N-3:H-1:	S[4]-2:S[4]-2:C-3:	C-3:	C(C[4]S[4]2)(NOO)(H)	C[4](S[4]C[4])2(CHN)	H(CC[4]N)	C(C[4]S[4]2)(NOO)(H)	C[4](S[4]C[4])2(CHN){2|H<1>}	H(CC[4]N)	120.4790	0.000	1	120.4790	0.000	1	120.4790	0.000	1	120.4790	0.000	1	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	3:2:3:	3:	C[4]-3:C[6a]-3:H-1:	C[4]-3:S[4]-2:C-3:	C-3:	C(C[4]C[4]S[4])(C[6a]C[6a]2)(H)	C[4](C[4]C[4]O)(S[4]C[4])(CC[6a]H)	H(CC[6a]C[4])	C(C[4]C[4]S[4])(C[6a]C[6a]2)(H)	C[4](C[4]C[4]O)(S[4]C[4])(CC[6a]H){1|C<4>,1|H<1>}	H(CC[6a]C[4])	114.2370	0.000	1	114.2370	0.000	1	114.2370	0.000	1	114.2370	0.000	1	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	3:3:3:	3:	C[5]-3:C[4]-3:H-1:	C[4]-3:C[4]-3:C-3:	C-3:	C(C[5]C[5]N[5])(C[4]C[4]2)(H)	C[4](C[4]C[4]C)(C[4]C[4]O)(CC[5]H)	H(CC[4]C[5])	C(C[5]C[5]N[5])(C[4]C[4]2)(H)	C[4](C[4]C[4]C)(C[4]C[4]O)(CC[5]H){1|C<3>}	H(CC[4]C[5])	116.6943	2.245	6	116.6943	5.040	6	116.4311	1.946	18	116.2239	2.236	20	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	3:3:3:	3:	C[5]-3:C[4]-3:H-1:	C[4]-3:C[4]-3:C-3:	C-3:	C(C[5]C[5]N[5])(C[4]C[4]2)(H)	C[4](C[4]C[4]O)2(CC[5]H)	H(CC[4]C[5])	C(C[5]C[5]N[5])(C[4]C[4]2)(H)	C[4](C[4]C[4]O)2(CC[5]H){1|O<1>}	H(CC[4]C[5])	114.0030	0.000	1	114.0030	0.000	1	116.4311	1.946	18	116.2239	2.236	20	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	3:3:3:	3:	C[5]-3:C[4]-3:H-1:	C[4]-3:C[4]-3:C-3:	C-3:	C(C[5]N[5]S[5])(C[4]C[4]2)(H)	C[4](C[4]C[4]C)(C[4]C[4]O)(CC[5]H)	H(CC[4]C[5])	C(C[5]N[5]S[5])(C[4]C[4]2)(H)	C[4](C[4]C[4]C)(C[4]C[4]O)(CC[5]H){1|C<3>}	H(CC[4]C[5])	116.4350	0.000	1	116.4350	0.000	1	116.4311	1.946	18	116.2239	2.236	20	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	3:3:3:	3:	C[5]-3:C[4]-3:H-1:	C[4]-3:C[4]-3:C-3:	C-3:	C(C[5]N[5]S[5])(C[4]C[4]2)(H)	C[4](C[4]C[4]N)(C[4]C[4]O)(CC[5]H)	H(CC[4]C[5])	C(C[5]N[5]S[5])(C[4]C[4]2)(H)	C[4](C[4]C[4]N)(C[4]C[4]O)(CC[5]H){1|C<3>}	H(CC[4]C[5])	116.4380	0.447	6	116.4380	0.200	6	116.4311	1.946	18	116.2239	2.236	20	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	3:3:3:	3:	C[5]-3:C[4]-3:H-1:	C[4]-3:C[4]-3:C-3:	C-3:	C(C[5]Se[5]N[5])(C[4]C[4]2)(H)	C[4](C[4]C[4]N)(C[4]C[4]O)(CC[5]H)	H(CC[4]C[5])	C(C[5]Se[5]N[5])(C[4]C[4]2)(H)	C[4](C[4]C[4]N)(C[4]C[4]O)(CC[5]H){1|C<3>}	H(CC[4]C[5])	116.7570	0.177	2	116.7570	0.031	2	116.4311	1.946	18	116.2239	2.236	20	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	3:3:3:	3:	C[5]-3:C[4]-3:H-1:	C[4]-3:C[4]-3:C-3:	C-3:	C(C[5]Se[5]N[5])(C[4]C[4]2)(H)	C[4](C[4]C[4]O)2(CC[5]H)	H(CC[4]C[5])	C(C[5]Se[5]N[5])(C[4]C[4]2)(H)	C[4](C[4]C[4]O)2(CC[5]H){1|C<3>}	H(CC[4]C[5])	116.5070	0.557	2	116.5070	0.310	2	116.4311	1.946	18	116.2239	2.236	20	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	3:3:3:	3:	C[6a]-3:C[4]-3:H-1:	C[4]-3:C[4]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[4]C[4]2)(H)	C[4](C[4]N[4]N)(C[4]N[4]O)(CC[6a]H)	H(CC[6a]C[4])	C(C[6a]C[6a]2)(C[4]C[4]2)(H)	C[4](C[4]N[4]N)(C[4]N[4]O)(CC[6a]H){1|C<4>}	H(CC[6a]C[4])	114.3595	1.293	2	114.3595	1.673	2	114.3595	1.673	2	116.2239	2.236	20	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	3:4:3:	3:	C[4]-3:C-3:H-1:	N[4,5]-3:C[4]-4:C-3:	C-3:	C(C[4]N[4,5]C[4])(COO)(H)	C[4](N[4,5]C[4,5]S[5])(C[4]C[4,5]HH)(CCH)	H(CC[4]C)	C(C[4]N[4,5]C[4])(COO)(H)	C[4](N[4,5]C[4,5]S[5])(C[4]C[4,5]HH)(CCH){2|O<1>,3|C<3>}	H(CC[4]C)	120.0940	0.000	1	120.0940	0.000	1	120.0940	0.000	1	116.4779	5.231	7	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	3:4:3:	3:	C[4]-3:C-3:H-1:	N[4,6]-3:C[4]-4:C-3:	C-3:	C(C[4]N[4,6]C[4])(COO)(H)	C[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(CCH)	H(CC[4]C)	C(C[4]N[4,6]C[4])(COO)(H)	C[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(CCH){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	H(CC[4]C)	119.4780	0.000	1	119.4780	0.000	1	119.4780	0.000	1	116.4779	5.231	7	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	3:4:3:	3:	C[6a]-3:C[4]-3:H-1:	C[4]-3:C[4]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[4]C[4]2)(H)	C[4](C[4]C[6a]C[4])(C[4]C[4]CN)(CC[6a]H)	H(CC[6a]C[4])	C(C[6a]C[6a]2)(C[4]C[4]2)(H)	C[4](C[4]C[6a]C[4])(C[4]C[4]CN)(CC[6a]H){3|C<3>}	H(CC[6a]C[4])	115.1546	0.372	5	115.1546	0.139	5	115.1546	0.139	5	116.4779	5.231	7	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:2:3:	3:	C[4]-3:C-3:H-1:	C[4]-4:O[4]-2:C-3:	C-3:	C(C[4]C[4]O[4])(COO)(H)	C[4](C[4]C[4]CH)(O[4]C[4])(CCH)	H(CC[4]C)	C(C[4]C[4]O[4])(COO)(H)	C[4](C[4]C[4]CH)(O[4]C[4])(CCH){1|C<3>,1|C<4>}	H(CC[4]C)	120.2053	0.154	3	120.2053	0.024	3	120.2053	0.024	3	120.2053	0.024	3	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:3:3:	3:	C[4]-3:C-3:H-1:	B[4]-4:C[4]-3:C-3:	C-3:	C(C[4]B[4]C[4])(CCH)(H)	C[4](B[4]C[6a]2P[4])(C[4]C[6]P[4])(CCH)	H(CC[4]C)	C(C[4]B[4]C[4])(CCH)(H)	C[4](B[4]C[6a]2P[4])(C[4]C[6]P[4])(CCH){1|C<4>,7|C<3>}	H(CC[4]C)	118.1920	0.000	1	118.1920	0.000	1	118.0381	0.170	8	117.1294	2.666	33	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:3:3:	3:	C[4]-3:C-3:H-1:	B[4]-4:C[4]-3:C-3:	C-3:	C(C[4]B[4]C[4])(CCH)(H)	C[4](B[4]C[6a]2P[4])(C[4]C[6a]P[4])(CCH)	H(CC[4]C)	C(C[4]B[4]C[4])(CCH)(H)	C[4](B[4]C[6a]2P[4])(C[4]C[6a]P[4])(CCH){8|C<3>}	H(CC[4]C)	117.2590	0.000	1	117.2590	0.000	1	118.0381	0.170	8	117.1294	2.666	33	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:3:3:	3:	C[4]-3:C-3:H-1:	B[4]-4:C[4]-3:C-3:	C-3:	C(C[4]B[4]C[4])(CCH)(H)	C[4](B[4]C[6a]2P[4])(C[4]P[4]C)(CCH)	H(CC[4]C)	C(C[4]B[4]C[4])(CCH)(H)	C[4](B[4]C[6a]2P[4])(C[4]P[4]C)(CCH){6|C<3>}	H(CC[4]C)	118.2580	0.529	2	118.2580	0.280	2	118.0381	0.170	8	117.1294	2.666	33	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:3:3:	3:	C[4]-3:C-3:H-1:	B[4]-4:C[4]-3:C-3:	C-3:	C(C[4]B[4]C[4])(CC[6a]H)(H)	C[4](B[4]C[6a]2P[4])(C[4]C[6]P[4])(CCH)	H(CC[4]C)	C(C[4]B[4]C[4])(CC[6a]H)(H)	C[4](B[4]C[6a]2P[4])(C[4]C[6]P[4])(CCH){1|C<4>,7|C<3>}	H(CC[4]C)	118.3980	0.000	1	118.3980	0.000	1	118.0381	0.170	8	117.1294	2.666	33	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:3:3:	3:	C[4]-3:C-3:H-1:	B[4]-4:C[4]-3:C-3:	C-3:	C(C[4]B[4]C[4])(CC[6a]H)(H)	C[4](B[4]C[6a]2P[4])(C[4]C[6a]P[4])(CCH)	H(CC[4]C)	C(C[4]B[4]C[4])(CC[6a]H)(H)	C[4](B[4]C[6a]2P[4])(C[4]C[6a]P[4])(CCH){8|C<3>}	H(CC[4]C)	117.8790	0.000	1	117.8790	0.000	1	118.0381	0.170	8	117.1294	2.666	33	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:3:3:	3:	C[4]-3:C-3:H-1:	B[4]-4:C[4]-3:C-3:	C-3:	C(C[4]B[4]C[4])(CC[6a]H)(H)	C[4](B[4]C[6a]2P[4])(C[4]P[4]C)(CCH)	H(CC[4]C)	C(C[4]B[4]C[4])(CC[6a]H)(H)	C[4](B[4]C[6a]2P[4])(C[4]P[4]C)(CCH){6|C<3>}	H(CC[4]C)	118.0305	0.166	2	118.0305	0.028	2	118.0381	0.170	8	117.1294	2.666	33	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:3:3:	3:	C[4]-3:C-3:H-1:	C[4,4]-4:N[4]-3:C-3:	C-3:	C(C[4]C[4,4]N[4])(COO)(H)	C[4](C[4,4]C[4,4]C[4]H)(N[4]C[4,4]H)(CCH)	H(CC[4]C)	C(C[4]C[4,4]N[4])(COO)(H)	C[4](C[4,4]C[4,4]C[4]H)(N[4]C[4,4]H)(CCH){1|C<4>,1|N<3>,1|O<1>}	H(CC[4]C)	120.0330	0.873	2	120.0330	0.761	2	120.0330	0.761	2	117.1294	2.666	33	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:3:3:	3:	C[4]-3:C-3:H-1:	C[4,6]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4,6]C[4])(CC[6a]H)(H)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]C[6a])(CCH)	H(CC[4]C)	C(C[4]C[4,6]C[4])(CC[6a]H)(H)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]C[6a])(CCH){2|C<3>,2|C<4>,3|H<1>}	H(CC[4]C)	118.6580	0.000	1	118.6580	0.000	1	118.6580	0.000	1	117.1294	2.666	33	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:3:3:	3:	C[4]-3:C-3:H-1:	C[4]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4]2)(CCH)(H)	C[4](C[4]C[6a]N[4]H)(C[4]C[6a]N[4])(CCH)	H(CC[4]C)	C(C[4]C[4]2)(CCH)(H)	C[4](C[4]C[6a]N[4]H)(C[4]C[6a]N[4])(CCH){1|O<1>,4|C<3>}	H(CC[4]C)	118.5430	0.000	1	118.5430	0.000	1	118.5430	0.000	1	117.1294	2.666	33	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:3:3:	3:	C[4]-3:C[6a]-3:H-1:	C[4,5,6]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4,5,6]C[4])(C[6a]C[6a]2)(H)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C)(CC[6a]H)	H(CC[6a]C[4])	C(C[4]C[4,5,6]C[4])(C[6a]C[6a]2)(H)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C)(CC[6a]H){2|H<1>,3|C<4>}	H(CC[6a]C[4])	115.7450	0.075	2	115.7450	0.006	2	115.7450	0.006	2	117.1294	2.666	33	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:3:3:	3:	C[4]-3:C[6a]-3:H-1:	C[4,5]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4,5]C[4])(C[6a]C[6a]2)(H)	C[4](C[4,5]C[5,6a]2C[4])(C[4]C[4]C[5])(CC[6a]H)	H(CC[6a]C[4])	C(C[4]C[4,5]C[4])(C[6a]C[6a]2)(H)	C[4](C[4,5]C[5,6a]2C[4])(C[4]C[4]C[5])(CC[6a]H){1|H<1>,7|C<3>}	H(CC[6a]C[4])	116.3260	0.000	1	116.3260	0.000	1	116.3260	0.000	1	117.1294	2.666	33	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:3:3:	3:	C[4]-3:C[6a]-3:H-1:	C[4,6]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4,6]C[4])(C[6a]C[6a]2)(H)	C[4](C[4,6]N[4,6]C[6a]C[6])(C[4]N[4,6]O)(CC[6a]H)	H(CC[6a]C[4])	C(C[4]C[4,6]C[4])(C[6a]C[6a]2)(H)	C[4](C[4,6]N[4,6]C[6a]C[6])(C[4]N[4,6]O)(CC[6a]H){1|N<3>,1|O<1>,3|C<3>}	H(CC[6a]C[4])	113.6420	0.000	1	113.6420	0.000	1	113.6420	0.000	1	117.1294	2.666	33	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:3:3:	3:	C[4]-3:C[6a]-3:H-1:	C[4]-4:N[4]-3:C-3:	C-3:	C(C[4]C[4]N[4])(C[6a]C[6a]2)(H)	C[4](C[4]C[6a]C[4]H)(N[4]C[6a]C[4])(CC[6a]H)	H(CC[6a]C[4])	C(C[4]C[4]N[4])(C[6a]C[6a]2)(H)	C[4](C[4]C[6a]C[4]H)(N[4]C[6a]C[4])(CC[6a]H){1|O<1>,4|C<3>}	H(CC[6a]C[4])	117.1830	0.301	2	117.1830	0.091	2	117.0110	0.134	3	117.1294	2.666	33	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:3:3:	3:	C[4]-3:C[6a]-3:H-1:	C[4]-4:N[4]-3:C-3:	C-3:	C(C[4]C[4]N[4])(C[6a]C[6a]2)(H)	C[4](C[4]N[4]HH)(N[4]N[4]C)(CC[6a]H)	H(CC[6a]C[4])	C(C[4]C[4]N[4])(C[6a]C[6a]2)(H)	C[4](C[4]N[4]HH)(N[4]N[4]C)(CC[6a]H){1|C<3>}	H(CC[6a]C[4])	116.6670	0.000	1	116.6670	0.000	1	117.0110	0.134	3	117.1294	2.666	33	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:3:3:	3:	C[4]-3:C[6a]-3:H-1:	Ge[4,4]-4:C[4]-3:C-3:	C-3:	C(C[4]Ge[4,4]C[4])(C[6a]C[6a]2)(H)	C[4](Ge[4,4]C[4]3)(C[4]C[4]Al)(CC[6a]H)	H(CC[6a]C[4])	C(C[4]Ge[4,4]C[4])(C[6a]C[6a]2)(H)	C[4](Ge[4,4]C[4]3)(C[4]C[4]Al)(CC[6a]H){4|C<3>}	H(CC[6a]C[4])	115.6358	0.298	4	115.6358	0.089	4	115.6358	0.089	4	117.1294	2.666	33	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:3:3:	3:	C[4]-3:N-3:H-1:	C[4]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4]2)(NCS)(H)	C[4](C[4]C[4]CH)(C[4]C[4]C)(CHN)	H(CC[4]N)	C(C[4]C[4]2)(NCS)(H)	C[4](C[4]C[4]CH)(C[4]C[4]C)(CHN){2|C<3>}	H(CC[4]N)	118.8780	0.000	1	118.8780	0.000	1	118.6947	1.096	4	117.1294	2.666	33	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:3:3:	3:	C[4]-3:N-3:H-1:	C[4]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4]2)(NCS)(H)	C[4](C[4]C[4]HH)(C[4]C[4]C)(CHN)	H(CC[4]N)	C(C[4]C[4]2)(NCS)(H)	C[4](C[4]C[4]HH)(C[4]C[4]C)(CHN){2|C<3>}	H(CC[4]N)	117.9245	0.476	2	117.9245	0.226	2	118.6947	1.096	4	117.1294	2.666	33	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:3:3:	3:	C[4]-3:N-3:H-1:	C[4]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4]2)(NC[6]S)(H)	C[4](C[4]C[4]HH)(C[4]C[4]C)(CHN)	H(CC[4]N)	C(C[4]C[4]2)(NC[6]S)(H)	C[4](C[4]C[4]HH)(C[4]C[4]C)(CHN){2|C<3>}	H(CC[4]N)	120.0520	0.000	1	120.0520	0.000	1	118.6947	1.096	4	117.1294	2.666	33	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:3:3:	3:	C[6a]-3:C[4]-3:H-1:	C[4]-4:C[4]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[4]C[4]2)(H)	C[4](C[4]C[6a]C[4]O)(C[4]C[4]C)(CC[6a]H)	H(CC[6a]C[4])	C(C[6a]C[6a]2)(C[4]C[4]2)(H)	C[4](C[4]C[6a]C[4]O)(C[4]C[4]C)(CC[6a]H){1|H<1>,3|C<3>}	H(CC[6a]C[4])	114.4030	0.000	1	114.4030	0.000	1	115.6473	0.629	6	117.1294	2.666	33	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:3:3:	3:	C[6a]-3:C[4]-3:H-1:	C[4]-4:C[4]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[4]C[4]2)(H)	C[4](C[4]C[6a]N[4]H)(C[4]C[6a]N[4])(CC[6a]H)	H(CC[6a]C[4])	C(C[6a]C[6a]2)(C[4]C[4]2)(H)	C[4](C[4]C[6a]N[4]H)(C[4]C[6a]N[4])(CC[6a]H){1|O<1>,4|C<3>}	H(CC[6a]C[4])	116.0590	0.502	4	116.0590	0.252	4	115.6473	0.629	6	117.1294	2.666	33	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:3:3:	3:	C[6a]-3:C[4]-3:H-1:	C[4]-4:C[4]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[4]C[4]2)(H)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CC[6a]H)	H(CC[6a]C[4])	C(C[6a]C[6a]2)(C[4]C[4]2)(H)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CC[6a]H){3|C<3>}	H(CC[6a]C[4])	115.2450	0.000	1	115.2450	0.000	1	115.6473	0.629	6	117.1294	2.666	33	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:4:3:	3:	C[4]-3:C-3:H-1:	C[4]-4:C[4]-4:C-3:	C-3:	C(C[4]C[4]2)(COO)(H)	C[4](C[4]C[4,6]CH)(C[4]C[4,6]HH)(CCH)	H(CC[4]C)	C(C[4]C[4]2)(COO)(H)	C[4](C[4]C[4,6]CH)(C[4]C[4,6]HH)(CCH){1|C<3>,1|C<4>}	H(CC[4]C)	119.4640	0.000	1	119.4640	0.000	1	119.2338	0.364	5	117.1412	3.643	12	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:4:3:	3:	C[4]-3:C-3:H-1:	C[4]-4:C[4]-4:C-3:	C-3:	C(C[4]C[4]2)(COO)(H)	C[4](C[4]C[4]HH)2(CCH)	H(CC[4]C)	C(C[4]C[4]2)(COO)(H)	C[4](C[4]C[4]HH)2(CCH){1|C<3>,1|C<4>}	H(CC[4]C)	118.8675	0.726	2	119.1762	0.463	4	119.2338	0.364	5	117.1412	3.643	12	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:4:3:	3:	C[4]-3:C-3:H-1:	C[4]-4:C[4]-4:C-3:	C-3:	C(C[4]C[4]2)(COO)(H)	C[4](C[4]C[4]HH)2(CCH)	H(CC[4]C)	C(C[4]C[4]2)(COO)(H)	C[4](C[4]C[4]HH)2(CCH){2|C<3>}	H(CC[4]C)	119.4850	0.693	2	119.1762	0.463	4	119.2338	0.364	5	117.1412	3.643	12	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:4:3:	3:	C[4]-3:N-3:H-1:	C[4,6]-4:C[4]-4:C-3:	C-3:	C(C[4]C[4,6]C[4])(NCS)(H)	C[4](C[4,6]C[4,6]O[6]H)(C[4]C[4,6]HH)(CHN)	H(CC[4]N)	C(C[4]C[4,6]C[4])(NCS)(H)	C[4](C[4,6]C[4,6]O[6]H)(C[4]C[4,6]HH)(CHN){1|H<1>,2|C<4>}	H(CC[4]N)	115.9920	0.000	1	115.9920	0.000	1	115.9920	0.000	1	117.1412	3.643	12	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:4:3:	3:	C[4]-3:N-3:H-1:	C[4]-4:C[4]-4:C-3:	C-3:	C(C[4]C[4]2)(NCS)(H)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(CHN)	H(CC[4]N)	C(C[4]C[4]2)(NCS)(H)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(CHN){1|C<3>}	H(CC[4]N)	114.9590	0.000	1	114.9590	0.000	1	114.9590	0.000	1	117.1412	3.643	12	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:4:3:	3:	C[4]-3:N[5]-3:H-1:	C[4,5,5]-4:C[4]-4:C-3:	C-3:	C(C[4]C[4,5,5]C[4])(N[5]C[5]2)(H)	C[4](C[4,5,5]C[4,5,5]C[5]N[5])(C[4]C[4,5,5]HH)(CN[5]H)	H(CC[4]N[5])	C(C[4]C[4,5,5]C[4])(N[5]C[5]2)(H)	C[4](C[4,5,5]C[4,5,5]C[5]N[5])(C[4]C[4,5,5]HH)(CN[5]H){2|C<4>,2|H<1>,3|C<3>}	H(CC[4]N[5])	116.1160	0.000	1	116.1160	0.000	1	116.1160	0.000	1	117.1412	3.643	12	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:4:3:	3:	C[4]-3:N[5]-3:H-1:	C[4]-4:C[4]-4:C-3:	C-3:	C(C[4]C[4]2)(N[5]C[5]2)(H)	C[4](C[4]C[5a]C[4]H)(C[4]C[4]HH)(CN[5]H)	H(CC[4]N[5])	C(C[4]C[4]2)(N[5]C[5]2)(H)	C[4](C[4]C[5a]C[4]H)(C[4]C[4]HH)(CN[5]H){1|H<1>,3|C<3>}	H(CC[4]N[5])	115.5080	0.000	1	115.5080	0.000	1	115.5080	0.000	1	117.1412	3.643	12	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:4:3:	3:	C[6a]-3:C[4]-3:H-1:	C[4]-4:C[4]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[4]C[4]2)(H)	C[4](C[4]C[4]CO)(C[4]C[4]HH)(CC[6a]H)	H(CC[6a]C[4])	C(C[6a]C[6a]2)(C[4]C[4]2)(H)	C[4](C[4]C[4]CO)(C[4]C[4]HH)(CC[6a]H){2|H<1>}	H(CC[6a]C[4])	115.2780	0.000	1	115.2780	0.000	1	115.6503	0.128	3	117.1412	3.643	12	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:4:3:	3:	C[6a]-3:C[4]-3:H-1:	C[4]-4:C[4]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[4]C[4]2)(H)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(CC[6a]H)	H(CC[6a]C[4])	C(C[6a]C[6a]2)(C[4]C[4]2)(H)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(CC[6a]H){1|Cl<1>,1|H<1>}	H(CC[6a]C[4])	115.9920	0.000	1	115.9920	0.000	1	115.6503	0.128	3	117.1412	3.643	12	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:3:1:	4:4:3:	3:	C[6a]-3:C[4]-3:H-1:	C[4]-4:C[4]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[4]C[4]2)(H)	C[4](C[4]C[4]HH)2(CC[6a]H)	H(CC[6a]C[4])	C(C[6a]C[6a]2)(C[4]C[4]2)(H)	C[4](C[4]C[4]HH)2(CC[6a]H){1|C<3>}	H(CC[6a]C[4])	115.6810	0.000	1	115.6810	0.000	1	115.6503	0.128	3	117.1412	3.643	12	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:4:1:	3:3:3:	3:	C[4]-3:C-4:H-1:	C[4,6a]-3:P[4]-3:C-3:	C-3:	C(C[4]C[4,6a]P[4])(CC3)(H)	C[4](C[4,6a]C[4,6a]C[6a])(P[4]C[4,6a]C)(CCH)	H(CC[4]C)	C(C[4]C[4,6a]P[4])(CC3)(H)	C[4](C[4,6a]C[4,6a]C[6a])(P[4]C[4,6a]C)(CCH){1|H<1>,2|C<3>}	H(CC[4]C)	115.3350	0.000	1	115.3350	0.000	1	115.3350	0.000	1	115.3615	0.001	2	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:4:1:	3:3:3:	3:	C[4]-3:C[3x6]-4:H-1:	C[4,6a]-3:P[4]-3:C-3:	C-3:	C(C[4]C[4,6a]P[4])(C[3x6]C[6,6]3)(H)	C[4](C[4,6a]C[4,6a]C[6a])(P[4]C[4,6a]C)(CC[3x6]H)	H(CC[3x6]C[4])	C(C[4]C[4,6a]P[4])(C[3x6]C[6,6]3)(H)	C[4](C[4,6a]C[4,6a]C[6a])(P[4]C[4,6a]C)(CC[3x6]H){1|H<1>,2|C<3>}	H(CC[3x6]C[4])	115.3880	0.000	1	115.3880	0.000	1	115.3880	0.000	1	115.3615	0.001	2	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:4:1:	3:4:3:	3:	C[4]-3:C-4:H-1:	C[4,6a]-3:P[4]-4:C-3:	C-3:	C(C[4]C[4,6a]P[4])(CC3)(H)	C[4](C[4,6a]C[4,6a]C[6a])(P[4]C[4,6a]HW)(CCH)	H(CC[4]C)	C(C[4]C[4,6a]P[4])(CC3)(H)	C[4](C[4,6a]C[4,6a]C[6a])(P[4]C[4,6a]HW)(CCH){1|H<1>,2|C<3>}	H(CC[4]C)	113.6770	0.000	1	113.6770	0.000	1	113.9595	0.160	2	114.1800	0.226	3	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:4:1:	3:4:3:	3:	C[4]-3:C-4:H-1:	C[4,6a]-3:P[4]-4:C-3:	C-3:	C(C[4]C[4,6a]P[4])(CC3)(H)	C[4](C[4,6a]C[4,6a]C[6a])(P[4]C[4,6a]RuC)(CCH)	H(CC[4]C)	C(C[4]C[4,6a]P[4])(CC3)(H)	C[4](C[4,6a]C[4,6a]C[6a])(P[4]C[4,6a]RuC)(CCH){1|H<1>,2|C<3>}	H(CC[4]C)	114.2420	0.000	1	114.2420	0.000	1	113.9595	0.160	2	114.1800	0.226	3	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:4:1:	3:4:3:	3:	C[4]-3:C[3x6]-4:H-1:	C[4,6a]-3:P[4]-4:C-3:	C-3:	C(C[4]C[4,6a]P[4])(C[3x6]C[6,6]3)(H)	C[4](C[4,6a]C[4,6a]C[6a])(P[4]C[4,6a]HW)(CC[3x6]H)	H(CC[3x6]C[4])	C(C[4]C[4,6a]P[4])(C[3x6]C[6,6]3)(H)	C[4](C[4,6a]C[4,6a]C[6a])(P[4]C[4,6a]HW)(CC[3x6]H){1|H<1>,2|C<3>}	H(CC[3x6]C[4])	114.6210	0.000	1	114.6210	0.000	1	114.6210	0.000	1	114.1800	0.226	3	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:4:1:	4:3:3:	3:	C[4]-3:C-4:H-1:	C[4]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4]2)(CCHH)(H)	C[4](C[4]C[6a]C[4]C)(C[4]C[4]C)(CCH)	H(CC[4]C)	C(C[4]C[4]2)(CCHH)(H)	C[4](C[4]C[6a]C[4]C)(C[4]C[4]C)(CCH){1|C<4>,1|H<1>,2|C<3>}	H(CC[4]C)	118.4250	0.000	1	119.2267	1.165	3	118.3845	1.070	8	117.9564	2.694	10	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:4:1:	4:3:3:	3:	C[4]-3:C-4:H-1:	C[4]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4]2)(CCHH)(H)	C[4](C[4]C[6a]C[4]C)(C[4]C[4]C)(CCH)	H(CC[4]C)	C(C[4]C[4]2)(CCHH)(H)	C[4](C[4]C[6a]C[4]C)(C[4]C[4]C)(CCH){2|C<3>,2|H<1>}	H(CC[4]C)	119.6275	1.169	2	119.2267	1.165	3	118.3845	1.070	8	117.9564	2.694	10	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:4:1:	4:3:3:	3:	C[4]-3:C-4:H-1:	C[4]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4]2)(CCHH)(H)	C[4](C[4]N[4]CH)(C[4]N[4]O)(CCH)	H(CC[4]C)	C(C[4]C[4]2)(CCHH)(H)	C[4](C[4]N[4]CH)(C[4]N[4]O)(CCH){1|C<3>}	H(CC[4]C)	116.7390	0.000	1	116.7390	0.000	1	118.3845	1.070	8	117.9564	2.694	10	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:4:1:	4:3:3:	3:	C[4]-3:C-4:H-1:	C[4]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4]2)(CCHN)(H)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CCH)	H(CC[4]C)	C(C[4]C[4]2)(CCHN)(H)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CCH){1|C<4>,2|C<3>}	H(CC[4]C)	118.4360	0.000	1	118.4360	0.000	1	118.3845	1.070	8	117.9564	2.694	10	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:4:1:	4:3:3:	3:	C[4]-3:C-4:H-1:	C[4]-4:C[4]-3:C-3:	C-3:	C(C[4]C[4]2)(CHHO)(H)	C[4](C[4]N[4]CH)(C[4]N[4]O)(CCH)	H(CC[4]C)	C(C[4]C[4]2)(CHHO)(H)	C[4](C[4]N[4]CH)(C[4]N[4]O)(CCH){1|C<3>}	H(CC[4]C)	118.0737	0.122	3	118.0737	0.015	3	118.3845	1.070	8	117.9564	2.694	10	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:4:1:	4:3:3:	3:	C[4]-3:C-4:H-1:	C[4]-4:N[4]-3:C-3:	C-3:	C(C[4]C[4]N[4])(CCHH)(H)	C[4](C[4]C[4]CH)(N[4]C[4]C)(CCH)	H(CC[4]C)	C(C[4]C[4]N[4])(CCHH)(H)	C[4](C[4]C[4]CH)(N[4]C[4]C)(CCH){2|C<3>}	H(CC[4]C)	118.4150	0.000	1	118.4150	0.000	1	118.4150	0.000	1	117.9564	2.694	10	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:4:1:	4:3:3:	3:	C[4]-3:P-4:H-1:	C[4]-4:N[4]-3:C-3:	C-3:	C(C[4]C[4]N[4])(PC[6a]N[6]2)(H)	C[4](C[4]C[4]HN)(N[4]C[4]C)(CHP)	H(CC[4]P)	C(C[4]C[4]N[4])(PC[6a]N[6]2)(H)	C[4](C[4]C[4]HN)(N[4]C[4]C)(CHP){2|C<4>}	H(CC[4]P)	114.0730	0.000	1	114.0730	0.000	1	114.0730	0.000	1	117.9564	2.694	10	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:4:1:	4:4:3:	3:	C[4]-3:C-4:H-1:	C[4,5]-4:C[4]-4:C-3:	C-3:	C(C[4]C[4,5]C[4])(CH3)(H)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]CH)(CCH)	H(CC[4]C)	C(C[4]C[4,5]C[4])(CH3)(H)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]CH)(CCH){1|C<4>,1|N<3>,3|H<1>}	H(CC[4]C)	118.7540	2.735	3	118.7540	7.478	3	118.5520	5.149	4	117.7634	6.971	5	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:4:1:	4:4:3:	3:	C[4]-3:C-4:H-1:	C[4,5]-4:C[4]-4:C-3:	C-3:	C(C[4]C[4,5]C[4])(CH3)(H)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]C[6a]H)(CCH)	H(CC[4]C)	C(C[4]C[4,5]C[4])(CH3)(H)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]C[6a]H)(CCH){2|C<3>,2|C<4>,3|H<1>}	H(CC[4]C)	117.9460	0.000	1	117.9460	0.000	1	118.5520	5.149	4	117.7634	6.971	5	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	3:4:1:	4:4:3:	3:	C[4]-3:C-4:H-1:	Ga[4]-4:Si[4]-4:C-3:	C-3:	C(C[4]Ga[4]Si[4])(CC3)(H)	C[4](Ga[4]N[4,5]CH)(Si[4]N[4,5]CC)(CCH)	H(CC[4]C)	C(C[4]Ga[4]Si[4])(CC3)(H)	C[4](Ga[4]N[4,5]CH)(Si[4]N[4,5]CC)(CCH){2|C<4>}	H(CC[4]C)	114.6090	0.000	1	114.6090	0.000	1	114.6090	0.000	1	117.7634	6.971	5	117.6696	5.026	127	117.7045	6.339	129
930	846	951	0:SP2_SP-NON_SP2	C	C[4]	H	4:3:1:	4:3:3:	3:	C[6]-4:C[4]-3:H-1:	C[4]-4:C[4]-3:C-3:	C-3:	C(C[6]C[6]2H)(C[4]C[4]2)(H)	C[4](C[4]C[6a]C[4]C)(C[4]C[4]C)(CC[6]H)	H(CC[4]C[6])	C(C[6]C[6]2H)(C[4]C[4]2)(H)	C[4](C[4]C[6a]C[4]C)(C[4]C[4]C)(CC[6]H){2|C<3>,2|H<1>}	H(CC[4]C[6])	116.4390	0.000	1	116.4390	0.000	1	116.4390	0.000	1	116.4390	0.000	1	117.6696	5.026	127	117.7045	6.339	129
930	846	956	0:SP2_SP2_SP2	C	C[4]	N	3:3:1:	2:2:3:	3:1:1:	C[4]-3:N-3:H-1:	S[4]-2:S[4]-2:C-3:	C-3:O-1:O-1:	C(C[4]S[4]2)(NOO)(H)	C[4](S[4]C[4])2(CHN)	N(CC[4]H)(O)2	C(C[4]S[4]2)(NOO)(H)	C[4](S[4]C[4])2(CHN){2|H<1>}	N(CC[4]H)(O)2	118.9410	0.000	1	118.9410	0.000	1	118.9410	0.000	1	118.9410	0.000	1	123.2620	22.713	8	123.2620	22.713	8
930	846	956	0:SP2_SP2_SP2	C	C[4]	N	3:3:1:	4:3:3:	3:4:4:	C[4]-3:N-3:O-1:	C[4]-4:C[4,6]-3:C-3:	C-3:C-4:C-4:	C(C[4]C[4,6]C[4])(NCC)(O)	C[4](C[4]C[4,6]C[6a]O)(C[4,6]C[4,6]C[6])(CNO)	N(CC[4]O)(CCHH)2	C(C[4]C[4,6]C[4])(NCC)(O)	C[4](C[4]C[4,6]C[6a]O)(C[4,6]C[4,6]C[6])(CNO){2|C<3>,2|C<4>,3|H<1>}	N(CC[4]O)(CCHH)2	123.4640	0.000	1	123.4640	0.000	1	123.4640	0.000	1	123.4640	0.000	1	123.2620	22.713	8	123.2620	22.713	8
930	846	956	0:SP2_SP2_SP2	C	C[4]	N	3:3:1:	4:3:3:	4:3:4:	C[4]-3:N-3:H-1:	C[4]-4:C[4]-3:C-3:	S-4:C-3:C-4:	C(C[4]C[4]2)(NCS)(H)	C[4](C[4]C[4]CH)(C[4]C[4]C)(CHN)	N(SC[6a]OO)(CC[4]H)(CCHH)	C(C[4]C[4]2)(NCS)(H)	C[4](C[4]C[4]CH)(C[4]C[4]C)(CHN){2|C<3>}	N(SC[6a]OO)(CC[4]H)(CCHH)	122.2600	0.000	1	122.2600	0.000	1	122.8745	0.755	2	122.8745	0.755	2	123.2620	22.713	8	123.2620	22.713	8
930	846	956	0:SP2_SP2_SP2	C	C[4]	N	3:3:1:	4:3:3:	4:3:4:	C[4]-3:N-3:H-1:	C[4]-4:C[4]-3:C-3:	S-4:C-3:C-4:	C(C[4]C[4]2)(NCS)(H)	C[4](C[4]C[4]HH)(C[4]C[4]C)(CHN)	N(SC[6a]OO)(CC[4]H)(CCHH)	C(C[4]C[4]2)(NCS)(H)	C[4](C[4]C[4]HH)(C[4]C[4]C)(CHN){2|C<3>}	N(SC[6a]OO)(CC[4]H)(CCHH)	123.4890	0.000	1	123.4890	0.000	1	122.8745	0.755	2	122.8745	0.755	2	123.2620	22.713	8	123.2620	22.713	8
930	846	956	0:SP2_SP2_SP2	C	C[4]	N	3:3:1:	4:3:3:	4:4:3:	C[4]-3:N-3:H-1:	C[4]-4:C[4]-3:C-3:	C-4:S-4:C-3:	C(C[4]C[4]2)(NCS)(H)	C[4](C[4]C[4]HH)(C[4]C[4]C)(CHN)	N(CC[6a]CH)(SC[6a]OO)(CC[4]H)	C(C[4]C[4]2)(NCS)(H)	C[4](C[4]C[4]HH)(C[4]C[4]C)(CHN){2|C<3>}	N(CC[6a]CH)(SC[6a]OO)(CC[4]H)	124.8000	0.000	1	124.8000	0.000	1	124.8000	0.000	1	124.8000	0.000	1	123.2620	22.713	8	123.2620	22.713	8
930	846	956	0:SP2_SP2_SP2	C	C[4]	N	3:3:1:	4:4:3:	4:4:3:	C[4]-3:N-3:H-1:	C[4,6]-4:C[4]-4:C-3:	C-4:S-4:C-3:	C(C[4]C[4,6]C[4])(NCS)(H)	C[4](C[4,6]C[4,6]O[6]H)(C[4]C[4,6]HH)(CHN)	N(CC[6a]HH)(SC[6a]OO)(CC[4]H)	C(C[4]C[4,6]C[4])(NCS)(H)	C[4](C[4,6]C[4,6]O[6]H)(C[4]C[4,6]HH)(CHN){1|H<1>,2|C<4>}	N(CC[6a]HH)(SC[6a]OO)(CC[4]H)	127.9950	0.000	1	127.9950	0.000	1	127.9950	0.000	1	129.0510	2.230	2	123.2620	22.713	8	123.2620	22.713	8
930	846	956	0:SP2_SP2_SP2	C	C[4]	N	3:3:1:	4:4:3:	4:4:3:	C[4]-3:N-3:H-1:	C[4]-4:C[4]-4:C-3:	C-4:S-4:C-3:	C(C[4]C[4]2)(NCS)(H)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(CHN)	N(CC[6a]HH)(SC[6a]OO)(CC[4]H)	C(C[4]C[4]2)(NCS)(H)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(CHN){1|C<3>}	N(CC[6a]HH)(SC[6a]OO)(CC[4]H)	130.1070	0.000	1	130.1070	0.000	1	130.1070	0.000	1	129.0510	2.230	2	123.2620	22.713	8	123.2620	22.713	8
930	846	956	0:SP2_SP2_SP2	C	C[4]	N	3:3:3:	3:4:3:	4:4:3:	C[4]-3:C-3:N-3:	C[4]-3:C[4]-4:C-3:	C-4:S-4:C-3:	C(C[4]C[4]2)(CC[6a]H)(NCS)	C[4](C[4]C[6a]C[4])(C[4]C[4]HH)(CCN)	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	C(C[4]C[4]2)(CC[6a]H)(NCS)	C[4](C[4]C[6a]C[4])(C[4]C[4]HH)(CCN){2|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	115.0400	0.000	1	115.0400	0.000	1	115.0400	0.000	1	115.0400	0.000	1	123.2620	22.713	8	123.2620	22.713	8
930	846	956	0:SP2_SP2_SP3	C	C[4]	N	3:3:1:	4:3:3:	4:4:3:	C[4]-3:N-3:H-1:	C[4]-4:C[4]-3:C-3:	C[6]-4:S-4:C-3:	C(C[4]C[4]2)(NC[6]S)(H)	C[4](C[4]C[4]HH)(C[4]C[4]C)(CHN)	N(C[6]C[6]2H)(SC[6a]OO)(CC[4]H)	C(C[4]C[4]2)(NC[6]S)(H)	C[4](C[4]C[4]HH)(C[4]C[4]C)(CHN){2|C<3>}	N(C[6]C[6]2H)(SC[6a]OO)(CC[4]H)	120.0370	0.000	1	120.0370	0.000	1	120.0370	0.000	1	120.0370	0.000	1	117.3795	14.125	2	117.3795	14.125	2
930	846	956	0:SP2_SP2_SP3	C	C[4]	N	3:3:3:	3:4:3:	4:4:3:	C[4]-3:C-3:N-3:	C[4]-3:C[4]-4:C-3:	C-4:S-4:C-3:	C(C[4]C[4]2)(CC[6a]H)(NCS)	C[4](C[4]C[6a]C[4])(C[4]C[4]HH)(CCN)	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	C(C[4]C[4]2)(CC[6a]H)(NCS)	C[4](C[4]C[6a]C[4])(C[4]C[4]HH)(CCN){2|C<3>,2|H<1>}	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	114.7220	0.000	1	114.7220	0.000	1	114.7220	0.000	1	114.7220	0.000	1	117.3795	14.125	2	117.3795	14.125	2
930	846	983	0:SP2_SP1_SP2	C	C[4]	C	3:2:2:	2:2:3:	3:1:	C[4]-3:C-2:C-2:	S[4]-2:S[4]-2:C-3:	C-3:N-1:	C(C[4]S[4]2)(CN)2	C[4](S[4]Ge[4])2(CCC)	C(CC[4]C)(N)	C(C[4]S[4]2)(CN)2	C[4](S[4]Ge[4])2(CCC){2|C<4>}	C(CC[4]C)(N)	120.7630	0.130	2	120.7630	0.017	2	120.7630	0.017	2	120.7630	0.017	2	121.7150	4.300	14	121.7150	4.300	14
930	846	983	0:SP2_SP1_SP2	C	C[4]	C	3:2:2:	3:3:3:	3:1:	C[4]-3:C-2:C-2:	C[4]-3:C[4]-3:C-3:	C-3:N-1:	C(C[4]C[4]2)(CN)2	C[4](C[4]C[4]C)2(CCC)	C(CC[4]C)(N)	C(C[4]C[4]2)(CN)2	C[4](C[4]C[4]C)2(CCC){1|O<1>}	C(CC[4]C)(N)	121.2223	0.962	6	121.2223	0.926	6	121.6251	3.610	8	121.6251	3.610	8	121.7150	4.300	14	121.7150	4.300	14
930	846	983	0:SP2_SP1_SP2	C	C[4]	C	3:2:2:	3:3:3:	3:1:	C[4]-3:C-2:C-2:	C[4]-3:C[4]-3:C-3:	C-3:N-1:	C(C[4]C[4]2)(CN)2	C[4](C[4]C[6a]C[4])(C[4]C[4]C)(CCC)	C(CC[4]C)(N)	C(C[4]C[4]2)(CN)2	C[4](C[4]C[6a]C[4])(C[4]C[4]C)(CCC){1|O<1>,2|C<3>}	C(CC[4]C)(N)	122.8335	4.092	2	122.8335	16.745	2	121.6251	3.610	8	121.6251	3.610	8	121.7150	4.300	14	121.7150	4.300	14
930	846	983	0:SP2_SP1_SP2	C	C[4]	C	3:2:2:	4:3:3:	3:1:	C[4]-3:C-2:C-2:	C[4]-4:C[4]-3:C-3:	C-3:N-1:	C(C[4]C[4]2)(CN)2	C[4](C[4]C[6a]2C[4])(C[4]C[4]C)(CCC)	C(CC[4]C)(N)	C(C[4]C[4]2)(CN)2	C[4](C[4]C[6a]2C[4])(C[4]C[4]C)(CCC){2|C<2>,4|C<3>}	C(CC[4]C)(N)	122.3708	3.001	4	122.3708	9.007	4	122.3708	9.007	4	122.3708	9.007	4	121.7150	4.300	14	121.7150	4.300	14
930	846	992	0:SP2_SP2_SP3	C	C[4]	P	3:4:1:	4:3:3:	3:3:3:3:	C[4]-3:P-4:H-1:	C[4]-4:N[4]-3:C-3:	C[6a]-3:N[6]-3:N[6]-3:C-3:	C(C[4]C[4]N[4])(PC[6a]N[6]2)(H)	C[4](C[4]C[4]HN)(N[4]C[4]C)(CHP)	P(C[6a]C[6a]2)(N[6]C[6]2)2(CC[4]H)	C(C[4]C[4]N[4])(PC[6a]N[6]2)(H)	C[4](C[4]C[4]HN)(N[4]C[4]C)(CHP){2|C<4>}	P(C[6a]C[6a]2)(N[6]C[6]2)2(CC[4]H)	131.1710	0.000	1	131.1710	0.000	1	131.1710	0.000	1	131.1710	0.000	1	131.1710	0.000	1	131.1710	0.000	1
930	849	930	0:SP2_SP2_SP3	C	P[6]	C	3:4:3:	2:2:3:1:	3:2:4:	C[6a]-3:P[6]-4:C-3:	O[6]-2:O[6]-2:C-3:O-1:	C-3:O-2:C-4:	C(C[6a]C[6a]2)(P[6]O[6]2O)(CCO)	P[6](O[6]C[6])2(CC[6a]C)(O)	C(CC[6a]P[6])(OC[6a])(CH3)	C(C[6a]C[6a]2)(P[6]O[6]2O)(CCO)	P[6](O[6]C[6])2(CC[6a]C)(O){1|C<4>,4|H<1>}	C(CC[6a]P[6])(OC[6a])(CH3)	121.0270	0.000	1	121.0270	0.000	1	121.0270	0.000	1	121.0270	0.000	1	123.5848	25.352	11	123.5848	25.352	11
930	849	930	0:SP2_SP2_SP3	C	P[6]	C	3:4:3:	2:2:3:1:	3:4:1:	C[6a]-3:P[6]-4:C-3:	O[6]-2:O[6]-2:C-3:O-1:	C-3:C-4:I-1:	C(C[6a]C[6a]2)(P[6]O[6]2O)(CCI)	P[6](O[6]C[6])2(CC[6a]C)(O)	C(CC[6a]P[6])(CFHH)(I)	C(C[6a]C[6a]2)(P[6]O[6]2O)(CCI)	P[6](O[6]C[6])2(CC[6a]C)(O){1|C<4>,4|H<1>}	C(CC[6a]P[6])(CFHH)(I)	123.2440	0.000	1	123.2440	0.000	1	123.2440	0.000	1	123.2440	0.000	1	123.5848	25.352	11	123.5848	25.352	11
930	849	930	0:SP2_SP2_SP3	C	P[6]	C	3:4:3:	2:2:3:1:	3:4:3:	C[6a]-3:P[6]-4:C-3:	O[6]-2:O[6]-2:C-3:O-1:	C-3:C-4:N-3:	C(C[6a]C[6a]2)(P[6]O[6]2O)(CCN)	P[6](O[6]C[6])2(CC[6a]C)(O)	C(CC[6a]P[6])(CH3)(NHS)	C(C[6a]C[6a]2)(P[6]O[6]2O)(CCN)	P[6](O[6]C[6])2(CC[6a]C)(O){1|C<4>,4|H<1>}	C(CC[6a]P[6])(CH3)(NHS)	122.8010	0.000	1	122.8010	0.000	1	122.8010	0.000	1	122.8010	0.000	1	123.5848	25.352	11	123.5848	25.352	11
930	849	930	0:SP2_SP2_SP3	C	P[6]	C	4:3:1:	2:2:3:1:	3:3:3:	P[6]-4:C-3:H-1:	O[6]-2:O[6]-2:C-3:O-1:	C-3:C-3:C-3:	C(P[6]O[6]2O)(CCC)(H)	P[6](O[6]C[6])2(CCH)(O)	C(CP[6]H)(CCC)2	C(P[6]O[6]2O)(CCC)(H)	P[6](O[6]C[6])2(CCH)(O){1|C<4>,4|H<1>}	C(CP[6]H)(CCC)2	126.8570	0.000	1	126.8570	0.000	1	126.8570	0.000	1	127.4268	3.084	5	123.5848	25.352	11	123.5848	25.352	11
930	849	930	0:SP2_SP2_SP3	C	P[6]	C	4:3:1:	2:2:3:1:	3:3:3:	P[6]-4:C-3:H-1:	O[6]-2:O[6]-2:C-3:O-1:	C[6a]-3:C-3:C-3:	C(P[6]O[6]2O)(CC[6a]C)(H)	P[6](O[6]C[6])2(CCH)(O)	C(C[6a]C[6a]2)(CP[6]H)(CCC)	C(P[6]O[6]2O)(CC[6a]C)(H)	P[6](O[6]C[6])2(CCH)(O){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CP[6]H)(CCC)	127.6255	2.726	2	127.6255	7.431	2	127.5692	3.977	4	127.4268	3.084	5	123.5848	25.352	11	123.5848	25.352	11
930	849	930	0:SP2_SP2_SP3	C	P[6]	C	4:3:1:	2:2:3:1:	3:3:3:	P[6]-4:C-3:H-1:	O[6]-2:O[6]-2:C-3:O-1:	C[6a]-3:C-3:C-3:	C(P[6]O[6]2O)(CC[6a]C)(H)	P[6](O[6]C[6])2(CCH)(O)	C(C[6a]C[6a]2)(CP[6]H)(CCH)	C(P[6]O[6]2O)(CC[6a]C)(H)	P[6](O[6]C[6])2(CCH)(O){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CP[6]H)(CCH)	127.5130	2.118	2	127.5130	4.488	2	127.5692	3.977	4	127.4268	3.084	5	123.5848	25.352	11	123.5848	25.352	11
930	849	930	0:SP2_SP2_SP3	C	P[6]	C	4:3:1:	2:2:3:1:	3:3:4:	P[6]-4:C-3:H-1:	O[6]-2:O[6]-2:C-3:O-1:	C[6a]-3:C-3:C-4:	C(P[6]O[6]2O)(CC[6a]C)(H)	P[6](O[6]C[6])2(CCH)(O)	C(C[6a]C[6a]2)(CP[6]H)(CH3)	C(P[6]O[6]2O)(CC[6a]C)(H)	P[6](O[6]C[6])2(CCH)(O){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CP[6]H)(CH3)	125.6630	0.000	1	125.6630	0.000	1	125.6630	0.000	1	125.6630	0.000	1	123.5848	25.352	11	123.5848	25.352	11
930	849	930	0:SP2_SP2_SP3	C	P[6]	C	4:3:3:	2:2:3:1:	3:3:1:	P[6]-4:C[6]-3:C-3:	O[6]-2:O[6]-2:C-3:O-1:	C[6a]-3:C-3:H-1:	C(P[6]O[6]2O)(C[6]C[6]2)(CC[6a]H)	P[6](O[6]C[6])2(CC[6]C)(O)	C(C[6a]C[6a]2)(CC[6]P[6])(H)	C(P[6]O[6]2O)(C[6]C[6]2)(CC[6a]H)	P[6](O[6]C[6])2(CC[6]C)(O){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6]P[6])(H)	115.4190	0.000	1	115.4190	0.000	1	115.4190	0.000	1	115.4190	0.000	1	123.5848	25.352	11	123.5848	25.352	11
930	849	930	0:SP2_SP2_SP3	C	P[6]	C	4:3:3:	2:2:3:1:	4:3:3:	P[6]-4:C[6]-3:C-3:	O[6]-2:O[6]-2:C-3:O-1:	C[5]-4:C-3:C-3:	C(P[6]O[6]2O)(C[6]C[6]2)(CC[5]C)	P[6](O[6]C[6])2(CC[6]C)(O)	C(C[5]C[5,6a]C[6a]O[5])(CC[6]P[6])(CHH)	C(P[6]O[6]2O)(C[6]C[6]2)(CC[5]C)	P[6](O[6]C[6])2(CC[6]C)(O){1|C<4>,4|H<1>}	C(C[5]C[5,6a]C[6a]O[5])(CC[6]P[6])(CHH)	114.1450	0.000	1	114.1450	0.000	1	114.1450	0.000	1	114.1450	0.000	1	123.5848	25.352	11	123.5848	25.352	11
930	849	951	0:SP2_SP-NON_SP3	C	P[6]	H	3:4:1:	2:2:3:1:	3:	C[5]-3:P[6]-4:H-1:	O[6]-2:O[6]-2:C-3:O-1:	C-3:	C(C[5]C[5,6a]C[5])(P[6]O[6]2O)(H)	P[6](O[6]C[6])2(CC[5]H)(O)	H(CC[5]P[6])	C(C[5]C[5,6a]C[5])(P[6]O[6]2O)(H)	P[6](O[6]C[6])2(CC[5]H)(O){1|C<4>,4|H<1>}	H(CC[5]P[6])	116.1910	0.000	1	116.1910	0.000	1	116.1910	0.000	1	113.7640	4.423	3	115.8848	4.030	10	115.8848	4.030	10
930	849	951	0:SP2_SP-NON_SP3	C	P[6]	H	3:4:1:	2:2:3:1:	3:	C[6]-3:P[6]-4:H-1:	O[6]-2:O[6]-2:C-3:O-1:	C-3:	C(C[6]C[5a,6]C[6])(P[6]O[6]2O)(H)	P[6](O[6]C[6])2(CC[6]H)(O)	H(CC[6]P[6])	C(C[6]C[5a,6]C[6])(P[6]O[6]2O)(H)	P[6](O[6]C[6])2(CC[6]H)(O){1|C<4>,4|H<1>}	H(CC[6]P[6])	112.4810	0.000	1	112.4810	0.000	1	112.5505	0.010	2	113.7640	4.423	3	115.8848	4.030	10	115.8848	4.030	10
930	849	951	0:SP2_SP-NON_SP3	C	P[6]	H	3:4:1:	2:2:3:1:	3:	C[6]-3:P[6]-4:H-1:	O[6]-2:O[6]-2:C-3:O-1:	C-3:	C(C[6]C[6,6a]C[6])(P[6]O[6]2O)(H)	P[6](O[6]C[6])2(CC[6]H)(O)	H(CC[6]P[6])	C(C[6]C[6,6a]C[6])(P[6]O[6]2O)(H)	P[6](O[6]C[6])2(CC[6]H)(O){1|C<4>,4|H<1>}	H(CC[6]P[6])	112.6200	0.000	1	112.6200	0.000	1	112.5505	0.010	2	113.7640	4.423	3	115.8848	4.030	10	115.8848	4.030	10
930	849	951	0:SP2_SP-NON_SP3	C	P[6]	H	4:2:1:	3:2:3:1:	3:	P[6]-4:C-2:H-1:	N[6]-3:O[6]-2:C-3:O-1:	C-3:	C(P[6]N[6]O[6]O)(CC)(H)	P[6](N[6]C[6]H)(O[6]C[6])(CCH)(O)	H(CP[6]C)	C(P[6]N[6]O[6]O)(CC)(H)	P[6](N[6]C[6]H)(O[6]C[6])(CCH)(O){1|C<4>,4|H<1>}	H(CP[6]C)	118.7780	0.000	1	118.7780	0.000	1	118.7780	0.000	1	118.7780	0.000	1	115.8848	4.030	10	115.8848	4.030	10
930	849	951	0:SP2_SP-NON_SP3	C	P[6]	H	4:3:1:	2:2:3:1:	3:	P[6]-4:C-3:H-1:	O[6]-2:O[6]-2:C-3:O-1:	C-3:	C(P[6]O[6]2O)(CCC)(H)	P[6](O[6]C[6])2(CCH)(O)	H(CP[6]C)	C(P[6]O[6]2O)(CCC)(H)	P[6](O[6]C[6])2(CCH)(O){1|C<4>,4|H<1>}	H(CP[6]C)	116.5920	0.000	1	116.5920	0.000	1	116.4630	0.711	6	116.4630	0.711	6	115.8848	4.030	10	115.8848	4.030	10
930	849	951	0:SP2_SP-NON_SP3	C	P[6]	H	4:3:1:	2:2:3:1:	3:	P[6]-4:C-3:H-1:	O[6]-2:O[6]-2:C-3:O-1:	C-3:	C(P[6]O[6]2O)(CC[6a]C)(H)	P[6](O[6]C[6])2(CCH)(O)	H(CP[6]C)	C(P[6]O[6]2O)(CC[6a]C)(H)	P[6](O[6]C[6])2(CCH)(O){1|C<4>,4|H<1>}	H(CP[6]C)	116.4372	0.940	5	116.4372	0.883	5	116.4630	0.711	6	116.4630	0.711	6	115.8848	4.030	10	115.8848	4.030	10
930	849	983	0:SP2_SP1_SP3	C	P[6]	C	3:4:2:	2:2:3:1:	3:3:	C[6a]-3:P[6]-4:C-2:	O[6]-2:O[6]-2:C-3:O-1:	C-3:C-3:	C(C[6a]C[6a]2)(P[6]O[6]2O)(CC)	P[6](O[6]C[6])2(CC[6a]C)(O)	C(CC[6a]P[6])(CII)	C(C[6a]C[6a]2)(P[6]O[6]2O)(CC)	P[6](O[6]C[6])2(CC[6a]C)(O){1|C<4>,4|H<1>}	C(CC[6a]P[6])(CII)	116.7620	0.000	1	116.7620	0.000	1	116.7620	0.000	1	116.7620	0.000	1	119.6160	16.291	2	119.6160	16.291	2
930	849	983	0:SP2_SP1_SP3	C	P[6]	C	4:2:1:	3:2:3:1:	3:3:	P[6]-4:C-2:H-1:	N[6]-3:O[6]-2:C-3:O-1:	C-3:C-3:	C(P[6]N[6]O[6]O)(CC)(H)	P[6](N[6]C[6]H)(O[6]C[6])(CCH)(O)	C(CP[6]H)(CCC)	C(P[6]N[6]O[6]O)(CC)(H)	P[6](N[6]C[6]H)(O[6]C[6])(CCH)(O){1|C<4>,4|H<1>}	C(CP[6]H)(CCC)	122.4700	0.000	1	122.4700	0.000	1	122.4700	0.000	1	122.4700	0.000	1	119.6160	16.291	2	119.6160	16.291	2
930	854	930	0:SP2_SP2_SP3	C	N[6]	C	4:4:3:	4:4:3:1:	4:3:1:	N[6]-4:C-4:C-3:	C[6]-4:C[6]-4:C-3:H-1:	B-4:C-3:H-1:	C(N[6]C[6]2H)(CCHH)(CBH)	N[6](C[6]C[6]CC)2(CCC)(H)	C(BC[6a]2C)(CN[6]C)(H)	C(N[6]C[6]2H)(CCHH)(CBH)	N[6](C[6]C[6]CC)2(CCC)(H){1|C<4>,4|H<1>}	C(BC[6a]2C)(CN[6]C)(H)	119.0150	0.000	1	119.0150	0.000	1	117.9352	1.170	4	117.9352	1.170	4	117.9352	1.170	4	117.9352	1.170	4
930	854	930	0:SP2_SP2_SP3	C	N[6]	C	4:4:3:	4:4:3:1:	4:3:1:	N[6]-4:C-4:C-3:	C[6]-4:C[6]-4:C-3:H-1:	B-4:C-3:H-1:	C(N[6]C[6]2H)(CCHH)(CBH)	N[6](C[6]C[6]CC)2(CCC)(H)	C(BC[6a]2H)(CN[6]C)(H)	C(N[6]C[6]2H)(CCHH)(CBH)	N[6](C[6]C[6]CC)2(CCC)(H){1|C<4>,4|H<1>}	C(BC[6a]2H)(CN[6]C)(H)	116.4900	0.000	1	116.4900	0.000	1	117.9352	1.170	4	117.9352	1.170	4	117.9352	1.170	4	117.9352	1.170	4
930	854	930	0:SP2_SP2_SP3	C	N[6]	C	4:4:3:	4:4:3:1:	4:3:1:	N[6]-4:C-4:C-3:	C[6]-4:C[6]-4:C-3:H-1:	B-4:C-3:H-1:	C(N[6]C[6]2H)(CCHH)(CBH)	N[6](C[6]C[6]CC)2(CCC)(H)	C(BC[6a]2O)(CN[6]C)(H)	C(N[6]C[6]2H)(CCHH)(CBH)	N[6](C[6]C[6]CC)2(CCC)(H){1|C<4>,4|H<1>}	C(BC[6a]2O)(CN[6]C)(H)	118.1180	0.434	2	118.1180	0.188	2	117.9352	1.170	4	117.9352	1.170	4	117.9352	1.170	4	117.9352	1.170	4
930	854	951	0:SP2_SP-NON_SP3	C	N[6]	H	3:4:1:	4:4:3:4:	3:	C[6]-3:N[6]-4:H-1:	C[6]-4:C[6]-4:C-3:C-4:	C-3:	C(C[6]C[6]O[6])(N[6]C[6]2C)(H)	N[6](C[6]C[6]HH)2(CC[6]H)(CCHH)	H(CC[6]N[6])	C(C[6]C[6]O[6])(N[6]C[6]2C)(H)	N[6](C[6]C[6]HH)2(CC[6]H)(CCHH){1|C<4>,4|H<1>}	H(CC[6]N[6])	117.5580	0.000	1	117.5580	0.000	1	117.5580	0.000	1	117.5580	0.000	1	117.2525	0.187	2	117.2525	0.187	2
930	854	951	0:SP2_SP-NON_SP3	C	N[6]	H	4:3:1:	4:4:3:1:	3:	N[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(N[6]C[6]2H)(CAlSi)(H)	N[6](C[6]C[6]CH)2(CCH)(H)	H(CN[6]C)	C(N[6]C[6]2H)(CAlSi)(H)	N[6](C[6]C[6]CH)2(CCH)(H){1|C<4>,4|H<1>}	H(CN[6]C)	116.9470	0.000	1	116.9470	0.000	1	116.9470	0.000	1	116.9470	0.000	1	117.2525	0.187	2	117.2525	0.187	2
930	856	856	0:SP2_SP2_SP2	C	N[6]	N[6]	3:3:1:	3:2:3:	4:4:3:	N[6]-3:N[6]-3:O-1:	C[6]-3:N[6]-2:C-3:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]N[6])(N[6]C[6]2)(O)	N[6](C[6]N[6]C)(N[6]C[6])(CN[6]O)	N[6](C[6]C[6]HH)2(CN[6]O)	C(N[6]C[6]N[6])(N[6]C[6]2)(O)	N[6](C[6]N[6]C)(N[6]C[6])(CN[6]O){1|C<4>,1|N<3>}	N[6](C[6]C[6]HH)2(CN[6]O){1|O<2>,4|H<1>}	115.1265	2.098	2	115.1265	4.402	2	115.1265	4.402	2	115.1265	4.402	2	118.8916	20.427	16	118.8916	20.427	16
930	856	856	0:SP2_SP2_SP2	C	N[6]	N[6]	3:3:1:	3:3:3:	3:3:3:	N[6]-3:N[6]-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6]-3:C[6]-3:C-3:	C(N[6]C[6]2)2(H)	N[6](C[6]C[6]H)2(CN[6]H)	N[6](C[6]C[6]H)2(CN[6]H)	C(N[6]C[6]2)2(H)	N[6](C[6]C[6]H)2(CN[6]H){1|C<3>,1|H<1>}	N[6](C[6]C[6]H)2(CN[6]H){1|C<3>,2|H<1>}	112.3660	0.000	1	112.3660	0.000	1	112.3660	0.000	1	112.3660	0.000	1	118.8916	20.427	16	118.8916	20.427	16
930	856	856	0:SP2_SP2_SP2	C	N[6]	N[6]	3:3:1:	3:3:3:	4:4:3:	N[6]-3:N[6]-3:O-1:	C[6,6a]-3:C[6]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6,6a]C[6])(N[6]C[6]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CN[6]O)	N[6](C[6]C[6]HH)2(CN[6]O)	C(N[6]C[6,6a]C[6])(N[6]C[6]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CN[6]O){1|C<4>,2|C<3>,3|H<1>}	N[6](C[6]C[6]HH)2(CN[6]O){1|O<2>,4|H<1>}	114.5510	0.000	1	114.5510	0.000	1	114.5510	0.000	1	114.5510	0.000	1	118.8916	20.427	16	118.8916	20.427	16
930	856	856	0:SP2_SP2_SP2	C	N[6]	N[6]	3:3:1:	3:4:3:	3:4:3:	N[6]-3:N[6]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:	C[6,6a]-3:C[6]-4:C-3:	C(N[6]C[6,6a]C[6])2(O)	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]HH)(CN[6]O)	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]HH)(CN[6]O)	C(N[6]C[6,6a]C[6])2(O)	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]HH)(CN[6]O){2|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]HH)(CN[6]O){2|H<1>,4|C<3>}	115.0270	0.000	1	115.0270	0.000	1	115.0270	0.000	1	115.0270	0.000	1	118.8916	20.427	16	118.8916	20.427	16
930	856	856	0:SP2_SP2_SP2	C	N[6]	N[6]	3:3:1:	4:4:3:	4:4:3:	N[6]-3:N[6]-3:H-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)2(H)	N[6](C[6]C[6]HH)2(CN[6]H)	N[6](C[6]C[6]HH)2(CN[6]H)	C(N[6]C[6]2)2(H)	N[6](C[6]C[6]HH)2(CN[6]H){1|C<4>,4|H<1>}	N[6](C[6]C[6]HH)2(CN[6]H){1|C<4>,4|H<1>}	129.3340	0.000	1	129.3340	0.000	1	129.3340	0.000	1	123.1495	76.496	2	118.8916	20.427	16	118.8916	20.427	16
930	856	856	0:SP2_SP2_SP2	C	N[6]	N[6]	3:3:1:	4:4:3:	4:4:3:	N[6]-3:N[6]-3:S-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)2(S)	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CN[6]S)	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CN[6]S)	C(N[6]C[6]2)2(S)	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CN[6]S){2|C<3>,2|H<1>}	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CN[6]S){2|C<3>,2|H<1>}	116.9650	0.000	1	116.9650	0.000	1	116.9650	0.000	1	123.1495	76.496	2	118.8916	20.427	16	118.8916	20.427	16
930	856	856	0:SP2_SP2_SP2	C	N[6]	N[6]	3:3:2:	4:4:3:	4:4:3:	N[6]-3:N[6]-3:N-2:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)2(NC)	N[6](C[6]C[6]HH)2(CN[6]N)	N[6](C[6]C[6]HH)2(CN[6]N)	C(N[6]C[6]2)2(NC)	N[6](C[6]C[6]HH)2(CN[6]N){1|C<4>,4|H<1>}	N[6](C[6]C[6]HH)2(CN[6]N){1|C<4>,4|H<1>}	113.8640	0.000	1	113.8640	0.000	1	113.8640	0.000	1	113.8640	0.000	1	118.8916	20.427	16	118.8916	20.427	16
930	856	856	0:SP2_SP2_SP2	C	N[6]	N[6]	3:3:3:	4:4:3:	4:4:3:	C[6a]-3:N[6]-3:N[6]-3:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)2	N[6](C[6]C[6]HH)2(CC[6a]N[6])	N[6](C[6]C[6]HH)2(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)2	N[6](C[6]C[6]HH)2(CC[6a]N[6]){1|C<4>,4|H<1>}	N[6](C[6]C[6]HH)2(CC[6a]N[6]){1|C<4>,4|H<1>}	121.4935	0.441	2	121.7540	0.185	4	121.7540	0.185	4	121.7200	0.367	7	118.8916	20.427	16	118.8916	20.427	16
930	856	856	0:SP2_SP2_SP2	C	N[6]	N[6]	3:3:3:	4:4:3:	4:4:3:	C[6a]-3:N[6]-3:N[6]-3:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)2	N[6](C[6]C[6]HH)2(CC[6a]N[6])	N[6](C[6]C[6]HH)2(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)2	N[6](C[6]C[6]HH)2(CC[6a]N[6]){1|N<3>,4|H<1>}	N[6](C[6]C[6]HH)2(CC[6a]N[6]){1|N<3>,4|H<1>}	122.2250	0.000	1	121.7540	0.185	4	121.7540	0.185	4	121.7200	0.367	7	118.8916	20.427	16	118.8916	20.427	16
930	856	856	0:SP2_SP2_SP2	C	N[6]	N[6]	3:3:3:	4:4:3:	4:4:3:	C[6a]-3:N[6]-3:N[6]-3:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)2	N[6](C[6]C[6]HH)2(CC[6a]N[6])	N[6](C[6]C[6]HH)2(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)2	N[6](C[6]C[6]HH)2(CC[6a]N[6]){1|N<4>,4|H<1>}	N[6](C[6]C[6]HH)2(CC[6a]N[6]){1|N<4>,4|H<1>}	121.8040	0.000	1	121.7540	0.185	4	121.7540	0.185	4	121.7200	0.367	7	118.8916	20.427	16	118.8916	20.427	16
930	856	856	0:SP2_SP2_SP2	C	N[6]	N[6]	3:3:3:	4:4:3:	4:4:3:	N[6]-3:N[6]-3:C-3:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)2(CSS)	N[6](C[6]C[6]HH)2(CN[6]C)	N[6](C[6]C[6]HH)2(CN[6]C)	C(N[6]C[6]2)2(CSS)	N[6](C[6]C[6]HH)2(CN[6]C){1|O<2>,4|H<1>}	N[6](C[6]C[6]HH)2(CN[6]C){1|O<2>,4|H<1>}	122.6270	0.000	1	122.6270	0.000	1	122.6270	0.000	1	121.7200	0.367	7	118.8916	20.427	16	118.8916	20.427	16
930	856	856	0:SP2_SP2_SP2	C	N[6]	N[6]	3:3:3:	4:4:3:	4:4:3:	N[6]-3:N[6]-3:P-3:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)2(PC[6a]C)	N[6](C[6]C[6]HH)2(CN[6]P)	N[6](C[6]C[6]HH)2(CN[6]P)	C(N[6]C[6]2)2(PC[6a]C)	N[6](C[6]C[6]HH)2(CN[6]P){1|C<4>,4|H<1>}	N[6](C[6]C[6]HH)2(CN[6]P){1|C<4>,4|H<1>}	121.1985	0.528	2	121.1985	0.279	2	121.1985	0.279	2	121.7200	0.367	7	118.8916	20.427	16	118.8916	20.427	16
930	856	856	0:SP2_SP2_SP2	C	N[6]	N[6]	4:3:3:	4:4:3:	4:4:3:	P-4:N[6]-3:N[6]-3:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:C-3:	C(PC[6a]2Pt)(N[6]C[6]2)2	N[6](C[6]C[6]HH)2(CN[6]P)	N[6](C[6]C[6]HH)2(CN[6]P)	C(PC[6a]2Pt)(N[6]C[6]2)2	N[6](C[6]C[6]HH)2(CN[6]P){1|C<4>,4|H<1>}	N[6](C[6]C[6]HH)2(CN[6]P){1|C<4>,4|H<1>}	117.8650	0.000	1	117.8650	0.000	1	117.8650	0.000	1	117.8650	0.000	1	118.8916	20.427	16	118.8916	20.427	16
930	856	856	0:SP2_SP2_SP3	C	N[6]	N[6]	3:3:2:	4:4:3:	4:4:3:	N[6]-3:N[6]-3:N-2:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)2(NC)	N[6](C[6]C[6]HH)2(CN[6]N)	N[6](C[6]C[6]HH)2(CN[6]N)	C(N[6]C[6]2)2(NC)	N[6](C[6]C[6]HH)2(CN[6]N){1|C<4>,4|H<1>}	N[6](C[6]C[6]HH)2(CN[6]N){1|C<4>,4|H<1>}	113.9480	0.000	1	113.9480	0.000	1	114.5843	0.429	3	114.5843	0.429	3	114.5843	0.429	3	114.5843	0.429	3
930	856	856	0:SP2_SP2_SP3	C	N[6]	N[6]	3:3:2:	4:4:3:	4:4:3:	N[6]-3:N[6]-3:N-2:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)2(NC[5])	N[6](C[6]C[6]HH)2(CN[6]N)	N[6](C[6]C[6]HH)2(CN[6]N)	C(N[6]C[6]2)2(NC[5])	N[6](C[6]C[6]HH)2(CN[6]N){1|C<4>,4|H<1>}	N[6](C[6]C[6]HH)2(CN[6]N){1|C<4>,4|H<1>}	114.9025	0.501	2	114.9025	0.251	2	114.5843	0.429	3	114.5843	0.429	3	114.5843	0.429	3	114.5843	0.429	3
930	856	856	0:SP2_SP3_SP3	C	N[6]	N[6]	3:3:1:	4:4:3:	4:4:3:	N[6]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:C-3:	C(N[6]C[6]2)2(O)	N[6](C[6]C[6]HH)2(CN[6]O)	N[6](C[6]C[6]HH)2(CN[6]O)	C(N[6]C[6]2)2(O)	N[6](C[6]C[6]HH)2(CN[6]O){1|C<4>,4|H<1>}	N[6](C[6]C[6]HH)2(CN[6]O){1|C<4>,4|H<1>}	115.8830	0.000	1	115.8830	0.000	1	115.8830	0.000	1	115.8830	0.000	1	115.8830	0.000	1	115.8830	0.000	1
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:1:1:	4:4:3:	3:	N[6,6]-3:H-1:O-1:	C[3x6]-4:C[3x6]-4:C-3:	C-3:	C(N[6,6]C[3x6]2)(H)(O)	N[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2H)(CHO)	O(CN[6,6]H)	C(N[6,6]C[3x6]2)(H)(O)	N[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2H)(CHO){1|O<2>,2|C<4>,3|H<1>}	O(CN[6,6]H)	124.4936	0.840	5	124.4936	0.706	5	124.4936	0.706	5	124.5450	0.580	6	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:1:1:	4:4:3:	3:	N[6,6]-3:H-1:O-1:	C[3x6]-4:C[6,6]-4:C-3:	C-3:	C(N[6,6]C[3x6]C[6,6])(H)(O)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CHO)	O(CN[6,6]H)	C(N[6,6]C[3x6]C[6,6])(H)(O)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CHO){1|C<3>,3|C<4>,3|H<1>}	O(CN[6,6]H)	124.8020	0.000	1	124.8020	0.000	1	124.8020	0.000	1	124.5450	0.580	6	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:2:1:	4:2:3:	3:	N[6,6]-3:O-2:O-1:	C[3x6]-4:O[6,6]-2:C-3:	C-3:	C(N[6,6]C[3x6]O[6,6])(OC)(O)	N[6,6](C[3x6]C[3,6,6]C[6,6]C)(O[6,6]C[3x6])(COO)	O(CN[6,6]O)	C(N[6,6]C[3x6]O[6,6])(OC)(O)	N[6,6](C[3x6]C[3,6,6]C[6,6]C)(O[6,6]C[3x6])(COO){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	O(CN[6,6]O)	123.1190	0.000	1	123.1190	0.000	1	122.6690	4.992	4	122.6690	4.992	4	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:2:1:	4:2:3:	3:	N[6,6]-3:O-2:O-1:	C[3x6]-4:O[6,6]-2:C-3:	C-3:	C(N[6,6]C[3x6]O[6,6])(OC)(O)	N[6,6](C[3x6]C[3,6,6]C[6,6]H)(O[6,6]C[3x6])(COO)	O(CN[6,6]O)	C(N[6,6]C[3x6]O[6,6])(OC)(O)	N[6,6](C[3x6]C[3,6,6]C[6,6]H)(O[6,6]C[3x6])(COO){1|Cl<1>,1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CN[6,6]O)	121.2710	0.000	1	121.2710	0.000	1	122.6690	4.992	4	122.6690	4.992	4	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:2:1:	4:2:3:	3:	N[6,6]-3:O-2:O-1:	C[3x6]-4:O[6,6]-2:C-3:	C-3:	C(N[6,6]C[3x6]O[6,6])(OC)(O)	N[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(COO)	O(CN[6,6]O)	C(N[6,6]C[3x6]O[6,6])(OC)(O)	N[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(COO){1|C<4>,2|C<3>,3|H<1>}	O(CN[6,6]O)	125.6300	0.000	1	123.1430	12.370	2	122.6690	4.992	4	122.6690	4.992	4	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:2:1:	4:2:3:	3:	N[6,6]-3:O-2:O-1:	C[3x6]-4:O[6,6]-2:C-3:	C-3:	C(N[6,6]C[3x6]O[6,6])(OC)(O)	N[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(COO)	O(CN[6,6]O)	C(N[6,6]C[3x6]O[6,6])(OC)(O)	N[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(COO){2|C<3>,2|H<1>,2|O<2>}	O(CN[6,6]O)	120.6560	0.000	1	123.1430	12.370	2	122.6690	4.992	4	122.6690	4.992	4	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:2:1:	4:4:3:	3:	N[6,6]-3:O-2:O-1:	C[3x6]-4:C[3x6]-4:C-3:	C-3:	C(N[6,6]C[3x6]2)(OC)(O)	N[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[3x6]C[4x6]C[6]C)(COO)	O(CN[6,6]O)	C(N[6,6]C[3x6]2)(OC)(O)	N[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[3x6]C[4x6]C[6]C)(COO){1|C<4>,3|C<3>,5|H<1>}	O(CN[6,6]O)	124.9480	0.000	1	124.9480	0.000	1	124.9480	0.000	1	125.4315	1.651	11	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:2:1:	4:4:3:	3:	N[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:	C-3:	C(N[6,6]C[3x6]C[6,6])(OC)(O)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO)	O(CN[6,6]O)	C(N[6,6]C[3x6]C[6,6])(OC)(O)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	O(CN[6,6]O)	124.4450	0.000	1	124.5497	1.252	4	125.2060	1.334	7	125.4315	1.651	11	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:2:1:	4:4:3:	3:	N[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:	C-3:	C(N[6,6]C[3x6]C[6,6])(OC)(O)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO)	O(CN[6,6]O)	C(N[6,6]C[3x6]C[6,6])(OC)(O)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CN[6,6]O)	124.9900	0.000	1	124.5497	1.252	4	125.2060	1.334	7	125.4315	1.651	11	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:2:1:	4:4:3:	3:	N[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:	C-3:	C(N[6,6]C[3x6]C[6,6])(OC)(O)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO)	O(CN[6,6]O)	C(N[6,6]C[3x6]C[6,6])(OC)(O)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO){1|H<1>,2|C<3>,3|C<4>}	O(CN[6,6]O)	125.7040	0.000	1	124.5497	1.252	4	125.2060	1.334	7	125.4315	1.651	11	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:2:1:	4:4:3:	3:	N[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:	C-3:	C(N[6,6]C[3x6]C[6,6])(OC)(O)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO)	O(CN[6,6]O)	C(N[6,6]C[3x6]C[6,6])(OC)(O)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO){2|C<4>,2|O<2>,3|H<1>}	O(CN[6,6]O)	123.0600	0.000	1	124.5497	1.252	4	125.2060	1.334	7	125.4315	1.651	11	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:2:1:	4:4:3:	3:	N[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:	C-3:	C(N[6,6]C[3x6]C[6,6])(OC[6a])(O)	N[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]HH)(COO)	O(CN[6,6]O)	C(N[6,6]C[3x6]C[6,6])(OC[6a])(O)	N[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]HH)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CN[6,6]O)	126.3870	0.000	1	126.3870	0.000	1	125.2060	1.334	7	125.4315	1.651	11	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:2:1:	4:4:3:	3:	N[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:	C-3:	C(N[6,6]C[3x6]C[6,6])(OC[6a])(O)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO)	O(CN[6,6]O)	C(N[6,6]C[3x6]C[6,6])(OC[6a])(O)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(CN[6,6]O)	125.9280	0.291	2	125.9280	0.085	2	125.2060	1.334	7	125.4315	1.651	11	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:2:1:	4:4:3:	3:	N[6,6]-3:O-2:O-1:	C[5,3x6]-4:C[6,6]-4:C-3:	C-3:	C(N[6,6]C[5,3x6]C[6,6])(OC[6a])(O)	N[6,6](C[5,3x6]C[5,6,6]2H)(C[6,6]C[3x6]HH)(COO)	O(CN[6,6]O)	C(N[6,6]C[5,3x6]C[6,6])(OC[6a])(O)	N[6,6](C[5,3x6]C[5,6,6]2H)(C[6,6]C[3x6]HH)(COO){1|Br<1>,1|C<3>,1|O<2>,2|C<4>,2|H<1>}	O(CN[6,6]O)	126.3700	0.000	1	127.0765	0.998	2	127.0765	0.998	2	125.4315	1.651	11	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:2:1:	4:4:3:	3:	N[6,6]-3:O-2:O-1:	C[5,3x6]-4:C[6,6]-4:C-3:	C-3:	C(N[6,6]C[5,3x6]C[6,6])(OC[6a])(O)	N[6,6](C[5,3x6]C[5,6,6]2H)(C[6,6]C[3x6]HH)(COO)	O(CN[6,6]O)	C(N[6,6]C[5,3x6]C[6,6])(OC[6a])(O)	N[6,6](C[5,3x6]C[5,6,6]2H)(C[6,6]C[3x6]HH)(COO){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O(CN[6,6]O)	127.7830	0.000	1	127.0765	0.998	2	127.0765	0.998	2	125.4315	1.651	11	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:2:1:	4:4:3:	3:	N[6,6]-3:O-2:O-1:	C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(N[6,6]C[6,6]2)(OC)(O)	N[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6]2H)(COO)	O(CN[6,6]O)	C(N[6,6]C[6,6]2)(OC)(O)	N[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6]2H)(COO){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	O(CN[6,6]O)	124.2040	0.000	1	124.2040	0.000	1	124.2040	0.000	1	125.4315	1.651	11	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:3:1:	4:2:3:	3:	N[6,6]-3:C[6a]-3:O-1:	C[3x6]-4:O[6,6]-2:C-3:	C-3:	C(N[6,6]C[3x6]O[6,6])(C[6a]C[6a]2)(O)	N[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(CC[6a]O)	O(CN[6,6]C[6a])	C(N[6,6]C[3x6]O[6,6])(C[6a]C[6a]2)(O)	N[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(CC[6a]O){1|C<3>,1|C<4>,4|H<1>}	O(CN[6,6]C[6a])	120.7680	0.000	1	120.7680	0.000	1	120.7680	0.000	1	120.7680	0.000	1	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:3:1:	4:3:3:	3:	N[6,6]-3:N-3:O-1:	C[6,6]-4:N[6,6]-3:C-3:	C-3:	C(N[6,6]C[6,6]N[6,6])(NC[6a]H)(O)	N[6,6](C[6,6]C[6]2H)(N[6,6]C[6]2)(CNO)	O(CN[6,6]N)	C(N[6,6]C[6,6]N[6,6])(NC[6a]H)(O)	N[6,6](C[6,6]C[6]2H)(N[6,6]C[6]2)(CNO){1|C<3>,1|O<2>,7|H<1>}	O(CN[6,6]N)	120.9270	0.000	1	120.9270	0.000	1	120.9270	0.000	1	120.9270	0.000	1	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:3:1:	4:4:3:	3:	N[6,6]-3:C[6a]-3:O-1:	C[3x6]-4:C[6,6]-4:C-3:	C-3:	C(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CC[6a]O)	O(CN[6,6]C[6a])	C(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CC[6a]O){1|C<3>,2|C<4>,3|H<1>}	O(CN[6,6]C[6a])	120.8100	0.000	1	120.8100	0.000	1	120.8100	0.000	1	120.8100	0.000	1	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:4:1:	4:3:3:	3:	N[6,6]-3:C-4:O-1:	C[4,6,6]-4:C[6,6,6a]-3:C-3:	C-3:	C(N[6,6]C[6,6,6a]C[4,6,6])(CH3)(O)	N[6,6](C[4,6,6]C[4,6,6]C[4,6]H)(C[6,6,6a]C[6,6,6a]C[6a])(CCO)	O(CN[6,6]C)	C(N[6,6]C[6,6,6a]C[4,6,6])(CH3)(O)	N[6,6](C[4,6,6]C[4,6,6]C[4,6]H)(C[6,6,6a]C[6,6,6a]C[6a])(CCO){1|C<4>,3|C<3>,4|H<1>}	O(CN[6,6]C)	122.3010	0.000	1	122.3010	0.000	1	122.3010	0.000	1	122.3010	0.000	1	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:4:1:	4:4:3:	3:	N[6,6]-3:C-4:O-1:	C[3x6]-4:C[3x6]-4:C-3:	C-3:	C(N[6,6]C[3x6]2)(CHHI)(O)	N[6,6](C[3x6]C[6,6]2H)2(CCO)	O(CN[6,6]C)	C(N[6,6]C[3x6]2)(CHHI)(O)	N[6,6](C[3x6]C[6,6]2H)2(CCO){2|C<4>,8|H<1>}	O(CN[6,6]C)	121.7560	0.000	1	121.7560	0.000	1	121.7560	0.000	1	121.8960	0.773	5	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:4:1:	4:4:3:	3:	N[6,6]-3:C-4:O-1:	C[3x6]-4:C[6,6]-4:C-3:	C-3:	C(N[6,6]C[3x6]C[6,6])(CC[6a]HH)(O)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCO)	O(CN[6,6]C)	C(N[6,6]C[3x6]C[6,6])(CC[6a]HH)(O)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCO){1|C<4>,1|N<3>,5|H<1>}	O(CN[6,6]C)	122.5470	0.000	1	122.7400	0.074	2	122.7400	0.074	2	121.8960	0.773	5	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:4:1:	4:4:3:	3:	N[6,6]-3:C-4:O-1:	C[3x6]-4:C[6,6]-4:C-3:	C-3:	C(N[6,6]C[3x6]C[6,6])(CC[6a]HH)(O)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCO)	O(CN[6,6]C)	C(N[6,6]C[3x6]C[6,6])(CC[6a]HH)(O)	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCO){1|C<4>,2|N<3>,4|H<1>}	O(CN[6,6]C)	122.9330	0.000	1	122.7400	0.074	2	122.7400	0.074	2	121.8960	0.773	5	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6,6]	O	3:4:1:	4:4:3:	3:	N[6,6]-3:C-4:O-1:	C[4,6,6]-4:C[4,6,6]-4:C-3:	C-3:	C(N[6,6]C[4,6,6]2)(CCHH)(O)	N[6,6](C[4,6,6]C[4,6,6]2H)2(CCO)	O(CN[6,6]C)	C(N[6,6]C[4,6,6]2)(CCHH)(O)	N[6,6](C[4,6,6]C[4,6,6]2H)2(CCO){2|C<4>,2|N<3>,4|H<1>}	O(CN[6,6]C)	121.1220	0.614	2	121.1220	0.377	2	121.1220	0.377	2	121.8960	0.773	5	123.7326	4.201	30	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:1:1:	3:3:3:	3:	N[6]-3:H-1:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C-3:	C(N[6]C[6,6a]2)(H)(O)	N[6](C[6,6a]C[6,6a]C[6a])2(CHO)	O(CN[6]H)	C(N[6]C[6,6a]2)(H)(O)	N[6](C[6,6a]C[6,6a]C[6a])2(CHO){1|S<2>,2|H<1>,4|C<3>}	O(CN[6]H)	125.6350	0.000	1	125.6350	0.000	1	125.6350	0.000	1	125.6350	0.000	1	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:1:1:	3:4:3:	3:	N[6]-3:H-1:O-1:	C[6,6a]-3:C[5,6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[5,6])(H)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])(CHO)	O(CN[6]H)	C(N[6]C[6,6a]C[5,6])(H)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])(CHO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CN[6]H)	123.7130	0.000	1	123.7130	0.000	1	123.7130	0.000	1	123.2534	31.877	9	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:1:1:	3:4:3:	3:	N[6]-3:H-1:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(H)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CHO)	O(CN[6]H)	C(N[6]C[6,6a]C[6])(H)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CHO){1|C<4>,2|C<3>,3|H<1>}	O(CN[6]H)	127.3893	0.413	4	127.3893	0.171	4	126.2932	3.203	6	123.2534	31.877	9	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:1:1:	3:4:3:	3:	N[6]-3:H-1:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(H)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CHO)	O(CN[6]H)	C(N[6]C[6,6a]C[6])(H)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CHO){2|H<1>,5|C<3>}	O(CN[6]H)	124.8380	0.000	1	124.8380	0.000	1	126.2932	3.203	6	123.2534	31.877	9	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:1:1:	3:4:3:	3:	N[6]-3:H-1:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(H)(O)	N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]C[6]H)(CHO)	O(CN[6]H)	C(N[6]C[6,6a]C[6])(H)(O)	N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]C[6]H)(CHO){1|H<1>,5|C<3>}	O(CN[6]H)	123.3640	0.000	1	123.3640	0.000	1	126.2932	3.203	6	123.2534	31.877	9	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:1:1:	3:4:3:	3:	N[6]-3:O-1:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(N[6]C[5,6]C[6])(O)2	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[5,6]C[6])(O)2	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]HH)(COO){3|C<4>,4|H<1>}	O(CN[6]O)	113.9045	2.922	2	113.9045	8.541	2	113.9045	8.541	2	123.2534	31.877	9	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:H-1:O-1:	C[5,6]-4:C[5,6]-4:C-3:	C-3:	C(N[6]C[5,6]2)(H)(O)	N[6](C[5,6]C[5,6]N[5]H)2(CHO)	O(CN[6]H)	C(N[6]C[5,6]2)(H)(O)	N[6](C[5,6]C[5,6]N[5]H)2(CHO){2|C<4>,2|H<1>,5|N<3>}	O(CN[6]H)	123.5290	0.510	4	123.5290	0.260	4	123.5290	0.260	4	121.7498	12.781	36	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:H-1:O-1:	C[5,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,6]C[6])(H)(O)	N[6](C[5,6]C[5,6,6]C[5]H)(C[6]C[6,6a]HH)(CHO)	O(CN[6]H)	C(N[6]C[5,6]C[6])(H)(O)	N[6](C[5,6]C[5,6,6]C[5]H)(C[6]C[6,6a]HH)(CHO){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	O(CN[6]H)	124.8440	0.000	1	124.8440	0.000	1	124.8440	0.000	1	121.7498	12.781	36	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:H-1:O-1:	C[6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(H)(O)	N[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6]HH)(CHO)	O(CN[6]H)	C(N[6]C[6,6]C[6])(H)(O)	N[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6]HH)(CHO){3|C<3>,4|H<1>}	O(CN[6]H)	125.1175	0.435	2	125.1175	0.189	2	125.1175	0.189	2	121.7498	12.781	36	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:H-1:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(H)(O)	N[6](C[6]C[6]HH)2(CHO)	O(CN[6]H)	C(N[6]C[6]2)(H)(O)	N[6](C[6]C[6]HH)2(CHO){1|N<3>,4|H<1>}	O(CN[6]H)	125.3940	0.139	3	125.3940	0.019	3	125.1724	0.687	13	121.7498	12.781	36	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:H-1:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(H)(O)	N[6](C[6]C[6]HO)2(CHO)	O(CN[6]H)	C(N[6]C[6]2)(H)(O)	N[6](C[6]C[6]HO)2(CHO){1|N<3>,2|H<1>,2|O<2>}	O(CN[6]H)	123.5785	0.325	2	123.5785	0.105	2	125.1724	0.687	13	121.7498	12.781	36	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:H-1:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(H)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)	O(CN[6]H)	C(N[6]C[6]2)(H)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO){1|N<3>,3|C<3>,3|H<1>}	O(CN[6]H)	125.5520	0.000	1	125.5520	0.000	1	125.1724	0.687	13	121.7498	12.781	36	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:H-1:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(H)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CHO)	O(CN[6]H)	C(N[6]C[6]2)(H)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CHO){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	O(CN[6]H)	124.8650	0.000	1	124.8650	0.000	1	125.1724	0.687	13	121.7498	12.781	36	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:H-1:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(H)(O)	N[6](C[6]C[6a]C[6]H)2(CHO)	O(CN[6]H)	C(N[6]C[6]2)(H)(O)	N[6](C[6]C[6a]C[6]H)2(CHO){1|C<4>,3|H<1>,5|C<3>}	O(CN[6]H)	125.2200	0.607	3	125.5808	0.327	6	125.1724	0.687	13	121.7498	12.781	36	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:H-1:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(H)(O)	N[6](C[6]C[6a]C[6]H)2(CHO)	O(CN[6]H)	C(N[6]C[6]2)(H)(O)	N[6](C[6]C[6a]C[6]H)2(CHO){2|C<4>,2|H<1>,5|C<3>}	O(CN[6]H)	125.9417	0.244	3	125.5808	0.327	6	125.1724	0.687	13	121.7498	12.781	36	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(COO){1|C<4>,4|H<1>}	O(CN[6]O)	118.0712	0.705	8	117.9099	0.332	16	117.9099	0.332	16	121.7498	12.781	36	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(COO){1|N<3>,4|H<1>}	O(CN[6]O)	117.7373	0.338	4	117.9099	0.332	16	117.9099	0.332	16	121.7498	12.781	36	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(COO){1|N<4>,4|H<1>}	O(CN[6]O)	117.3475	0.045	2	117.9099	0.332	16	117.9099	0.332	16	121.7498	12.781	36	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:1:1:	4:4:3:	3:	N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(COO){1|O<2>,4|H<1>}	O(CN[6]O)	118.1720	0.243	2	117.9099	0.332	16	117.9099	0.332	16	121.7498	12.781	36	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	2:2:3:	3:	N[6]-3:O-2:O-1:	N[6]-2:N[6]-2:C-3:	C-3:	C(N[6]N[6]2)(OC)(O)	N[6](N[6]C[6])2(COO)	O(CN[6]O)	C(N[6]N[6]2)(OC)(O)	N[6](N[6]C[6])2(COO){1|N<3>,2|C<3>}	O(CN[6]O)	122.3230	0.000	1	122.3230	0.000	1	122.3230	0.000	1	122.3230	0.000	1	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	2:3:3:	3:	N[6]-3:O-2:O-1:	N[6]-2:C[6]-3:C-3:	C-3:	C(N[6]C[6]N[6])(OC)(O)	N[6](N[6]C[6,6])(C[6]C[6]O)(COO)	O(CN[6]O)	C(N[6]C[6]N[6])(OC)(O)	N[6](N[6]C[6,6])(C[6]C[6]O)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CN[6]O)	121.9270	0.000	1	121.9270	0.000	1	121.9270	0.000	1	121.9270	0.000	1	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:2:3:	3:	N[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]C[6a]N[6])(N[6]C[6])(COO)	O(CN[6]O)	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]C[6a]N[6])(N[6]C[6])(COO){1|N<3>,3|C<3>}	O(CN[6]O)	123.8325	0.104	2	123.8325	0.011	2	123.8325	0.011	2	123.8325	0.011	2	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:3:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C-3:	C(N[6]C[6,6a]2)(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])2(COO)	O(CN[6]O)	C(N[6]C[6,6a]2)(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])2(COO){1|P<4>,2|H<1>,4|C<3>}	O(CN[6]O)	123.3360	0.000	1	123.7317	0.118	3	123.7317	0.118	3	122.7248	0.806	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:3:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C-3:	C(N[6]C[6,6a]2)(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])2(COO)	O(CN[6]O)	C(N[6]C[6,6a]2)(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])2(COO){2|H<1>,5|C<3>}	O(CN[6]O)	123.9295	0.045	2	123.7317	0.118	3	123.7317	0.118	3	122.7248	0.806	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:3:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]O)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]O)(COO){2|C<3>,2|C<4>,2|H<1>}	O(CN[6]O)	122.8795	0.021	2	122.8795	0.000	2	122.4726	0.338	5	122.7248	0.806	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:3:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(COO){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(CN[6]O)	121.8070	0.000	1	121.8070	0.000	1	122.4726	0.338	5	122.7248	0.806	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:3:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]O[6a])(C[6]C[6]O)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]O[6a])(C[6]C[6]O)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CN[6]O)	121.8670	0.000	1	121.8670	0.000	1	122.4726	0.338	5	122.7248	0.806	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:3:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC[6])(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC[6])(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(COO){1|S<3>,2|C<3>,3|H<1>}	O(CN[6]O)	122.9300	0.000	1	122.9300	0.000	1	122.4726	0.338	5	122.7248	0.806	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]C)(C[6]C[6]H)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]C)(C[6]C[6]H)(COO){1|O<2>,2|H<1>}	O(CN[6]O)	122.5950	0.000	1	122.5950	0.000	1	122.9430	0.610	6	122.7248	0.806	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]C)(C[6]C[6]O)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]C)(C[6]C[6]O)(COO){2|C<4>,2|H<1>}	O(CN[6]O)	124.0600	0.000	1	124.0600	0.000	1	122.9430	0.610	6	122.7248	0.806	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]H)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]H)2(COO){1|C<2>,1|C<4>,1|H<1>}	O(CN[6]O)	122.9510	0.000	1	123.0673	0.167	3	122.9430	0.610	6	122.7248	0.806	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]H)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]H)2(COO){1|C<3>,2|H<1>}	O(CN[6]O)	123.5210	0.000	1	123.0673	0.167	3	122.9430	0.610	6	122.7248	0.806	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]H)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]H)2(COO){1|O<2>,2|H<1>}	O(CN[6]O)	122.7300	0.000	1	123.0673	0.167	3	122.9430	0.610	6	122.7248	0.806	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC[6])(O)	N[6](C[6]C[6]H)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC[6])(O)	N[6](C[6]C[6]H)2(COO){1|C<3>,2|H<1>}	O(CN[6]O)	121.8010	0.000	1	121.8010	0.000	1	122.9430	0.610	6	122.7248	0.806	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]C[6]C)(N[6]C[6]C)(COO)	O(CN[6]O)	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]C[6]C)(N[6]C[6]C)(COO){1|C<3>,1|N<3>,2|H<1>}	O(CN[6]O)	122.4480	0.000	1	122.4480	0.000	1	122.4020	1.017	5	122.7248	0.806	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]C[6]H)(N[6]C[6]C)(COO)	O(CN[6]O)	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]C[6]H)(N[6]C[6]C)(COO){2|Br<1>,1|C<3>,1|H<1>}	O(CN[6]O)	120.7380	0.000	1	120.7380	0.000	1	122.4020	1.017	5	122.7248	0.806	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]C[6a]N[6])(N[6]C[6]C)(COO)	O(CN[6]O)	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]C[6a]N[6])(N[6]C[6]C)(COO){1|N<2>,3|C<3>}	O(CN[6]O)	122.9413	0.461	3	122.9413	0.212	3	122.4020	1.017	5	122.7248	0.806	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:3:3:	3:	N[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(N[6]C[6]N[6])(OC)(O)	N[6](N[6]C[6,6a]H)(C[6]C[6]O)(COO)	O(CN[6]O)	C(N[6]C[6]N[6])(OC)(O)	N[6](N[6]C[6,6a]H)(C[6]C[6]O)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CN[6]O)	120.9520	0.000	1	120.9520	0.000	1	120.9520	0.000	1	122.7248	0.806	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:3:3:	3:	N[6]-3:O-2:O-1:	N[6]-3:N[6]-3:C-3:	C-3:	C(N[6]N[6]2)(OC)(O)	N[6](N[6]C[6]C)(N[6]N[6]C)(COO)	O(CN[6]O)	C(N[6]N[6]2)(OC)(O)	N[6](N[6]C[6]C)(N[6]N[6]C)(COO){1|C<3>,2|H<1>}	O(CN[6]O)	123.0430	0.000	1	123.0430	0.000	1	123.0430	0.000	1	122.7248	0.806	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[5,6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[5,6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]S[5]H)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[5,6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]S[5]H)(COO){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O(CN[6]O)	126.2890	0.000	1	126.2890	0.000	1	126.2890	0.000	1	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6,6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6,6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]N[6,6]C[6]H)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6,6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]N[6,6]C[6]H)(COO){1|C<4>,1|H<1>,5|C<3>}	O(CN[6]O)	124.7245	0.018	2	124.7245	0.000	2	123.9457	1.820	3	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6,6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6,6])(OC)(O)	N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6,6])(OC)(O)	N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(COO){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	O(CN[6]O)	122.3880	0.000	1	122.3880	0.000	1	123.9457	1.820	3	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6a]C[6]N)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6a]C[6]N)(COO){2|H<1>,5|C<3>}	O(CN[6]O)	125.4700	0.000	1	125.4700	0.000	1	124.4365	1.385	31	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[5,6a]C[6,6a])(C[6]C[6,6]CO)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[5,6a]C[6,6a])(C[6]C[6,6]CO)(COO){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	O(CN[6]O)	122.3470	0.000	1	122.3470	0.000	1	124.4365	1.385	31	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]HH)(COO){3|C<3>,3|H<1>}	O(CN[6]O)	124.9223	1.559	3	124.9223	2.430	3	124.4365	1.385	31	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CN[6]O)	124.0910	0.000	1	124.0910	0.000	1	124.4365	1.385	31	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(COO){1|C<4>,2|H<1>,5|C<3>}	O(CN[6]O)	124.1090	0.284	3	124.1090	0.080	3	124.4365	1.385	31	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(COO){1|H<1>,4|C<3>}	O(CN[6]O)	123.9620	0.096	3	123.9620	0.009	3	124.4365	1.385	31	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(COO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(CN[6]O)	123.8730	0.000	1	124.7157	2.030	4	124.4365	1.385	31	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(COO){2|H<1>,3|C<3>}	O(CN[6]O)	124.9967	1.603	3	124.7157	2.030	4	124.4365	1.385	31	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(COO){1|Br<1>,1|H<1>,3|C<3>}	O(CN[6]O)	124.6070	0.000	1	124.2520	1.241	4	124.4365	1.385	31	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CN[6]O)	125.3680	0.000	1	124.2520	1.241	4	124.4365	1.385	31	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(COO){1|O<2>,2|C<3>,3|H<1>}	O(CN[6]O)	123.5165	1.126	2	124.2520	1.241	4	124.4365	1.385	31	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CN[6]O)	122.0720	0.000	1	123.3935	3.493	2	124.4365	1.385	31	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(COO){1|Ni<4>,1|C<4>,2|C<3>,2|H<1>}	O(CN[6]O)	124.7150	0.000	1	123.3935	3.493	2	124.4365	1.385	31	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]NiH)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]NiH)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CN[6]O)	124.7810	0.000	1	124.7810	0.000	1	124.4365	1.385	31	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(COO){1|C<4>,3|H<1>,4|C<3>}	O(CN[6]O)	124.8635	0.095	2	124.8635	0.009	2	124.4365	1.385	31	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO){1|B<3>,1|C<4>,2|H<1>,4|C<3>}	O(CN[6]O)	125.9065	0.172	2	124.9820	2.866	4	124.4365	1.385	31	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO){1|C<4>,3|H<1>,4|C<3>}	O(CN[6]O)	122.4530	0.000	1	124.9820	2.866	4	124.4365	1.385	31	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO){2|H<1>,6|C<3>}	O(CN[6]O)	125.6620	0.000	1	124.9820	2.866	4	124.4365	1.385	31	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC[3x6])(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC[3x6])(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(COO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(CN[6]O)	123.5900	0.000	1	123.5900	0.000	1	124.4365	1.385	31	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC[6a])(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC[6a])(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO){2|H<1>,5|C<3>}	O(CN[6]O)	125.9610	0.000	1	125.9610	0.000	1	124.4365	1.385	31	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6]O)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6]O)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CN[6]O)	124.0985	0.275	2	124.0985	0.076	2	122.8200	1.495	5	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6])(C[6]C[6]CH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6])(C[6]C[6]CH)(COO){1|Br<1>,2|H<1>,3|C<3>}	O(CN[6]O)	122.5020	0.000	1	121.9677	0.228	3	122.8200	1.495	5	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6])(C[6]C[6]CH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6])(C[6]C[6]CH)(COO){1|I<1>,2|H<1>,3|C<3>}	O(CN[6]O)	121.7005	0.169	2	121.9677	0.228	3	122.8200	1.495	5	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	N[5,6]-3:C[6]-4:C-3:	C-3:	C(N[6]N[5,6]C[6])(OC)(O)	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]CH)(COO)	O(CN[6]O)	C(N[6]N[5,6]C[6])(OC)(O)	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]CH)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(CN[6]O)	125.1050	0.000	1	125.1050	0.000	1	125.1050	0.000	1	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	N[6]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6]N[6])(OC)(O)	N[6](N[6]C[6a]C[6])(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]N[6])(OC)(O)	N[6](N[6]C[6a]C[6])(C[6]C[6]HH)(COO){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	O(CN[6]O)	123.1380	0.000	1	123.1380	0.000	1	123.1380	0.000	1	124.2381	1.680	42	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:2:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:O[6]-2:C-3:	C-3:	C(N[6]C[6]O[6])(OC)(O)	N[6](C[6]C[6]CH)(O[6]C[6])(COO)	O(CN[6]O)	C(N[6]C[6]O[6])(OC)(O)	N[6](C[6]C[6]CH)(O[6]C[6])(COO){1|C<3>,1|C<4>,2|H<1>}	O(CN[6]O)	121.3510	0.000	1	121.3510	0.000	1	121.3510	0.000	1	121.3510	0.000	1	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[5,6]C[6])(OC)(O)	N[6](C[5,6]C[5,6]C[5]H)(C[6]N[6]N)(COO)	O(CN[6]O)	C(N[6]C[5,6]C[6])(OC)(O)	N[6](C[5,6]C[5,6]C[5]H)(C[6]N[6]N)(COO){1|C<3>,2|H<1>,3|C<4>}	O(CN[6]O)	122.1040	0.000	1	122.1040	0.000	1	121.9520	1.417	3	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[5,6]C[6])(OC)(O)	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]O)(COO)	O(CN[6]O)	C(N[6]C[5,6]C[6])(OC)(O)	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]O)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CN[6]O)	120.6930	0.000	1	120.6930	0.000	1	121.9520	1.417	3	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[5,6]C[6])(OC)(O)	N[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]N)(COO)	O(CN[6]O)	C(N[6]C[5,6]C[6])(OC)(O)	N[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]N)(COO){1|C<2>,1|C<4>,1|N<3>,1|O<1>,3|C<3>}	O(CN[6]O)	123.0590	0.000	1	123.0590	0.000	1	121.9520	1.417	3	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]H)(COO)	O(CN[6]O)	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]H)(COO){1|C<3>,1|C<4>,1|H<1>,2|F<1>}	O(CN[6]O)	123.6460	0.000	1	124.4685	1.353	2	124.4685	1.353	2	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]H)(COO)	O(CN[6]O)	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]H)(COO){1|C<3>,1|C<4>,1|I<1>,2|H<1>}	O(CN[6]O)	125.2910	0.000	1	124.4685	1.353	2	124.4685	1.353	2	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5,6]CH)(C[6]O[6]O)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5,6]CH)(C[6]O[6]O)(COO){1|C<4>,1|H<1>,1|N<3>}	O(CN[6]O)	125.5210	0.000	1	125.5210	0.000	1	123.8808	1.649	31	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]C)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]C)(COO){1|H<1>,2|C<3>}	O(CN[6]O)	123.8810	0.000	1	123.8810	0.000	1	123.8808	1.649	31	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]H)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CN[6]O)	124.2385	0.070	2	124.2385	0.005	2	123.8808	1.649	31	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6a]C[6a]C)(C[6]C[6]H)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6a]C[6a]C)(C[6]C[6]H)(COO){1|H<1>,4|C<3>}	O(CN[6]O)	124.2630	0.000	1	124.2630	0.000	1	123.8808	1.649	31	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6a]C[6])(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6a]C[6])(COO){1|H<1>,4|C<3>}	O(CN[6]O)	123.9760	0.000	1	123.9760	0.000	1	123.8808	1.649	31	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6a]N[5a]H)(C[6]C[6]H)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6a]N[5a]H)(C[6]C[6]H)(COO){1|H<1>,4|C<3>}	O(CN[6]O)	123.1120	1.160	2	123.1120	1.345	2	123.8808	1.649	31	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]2H)(C[6]C[6]O)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]2H)(C[6]C[6]O)(COO){4|C<4>,4|H<1>}	O(CN[6]O)	124.3980	0.000	1	124.3980	0.000	1	123.8808	1.649	31	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]H)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]H)(COO){1|C<3>,3|H<1>}	O(CN[6]O)	124.6160	0.000	1	124.1308	0.786	4	123.8808	1.649	31	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]H)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]H)(COO){1|H<1>,1|N<3>,1|O<1>}	O(CN[6]O)	123.9690	1.011	3	124.1308	0.786	4	123.8808	1.649	31	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(COO){1|C<3>,3|H<1>}	O(CN[6]O)	123.6507	2.607	3	123.4217	3.097	7	123.8808	1.649	31	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(COO){1|C<4>,1|O<2>,3|H<1>}	O(CN[6]O)	123.6455	2.005	2	123.4217	3.097	7	123.8808	1.649	31	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(COO){1|C<4>,4|H<1>}	O(CN[6]O)	122.8545	0.252	2	123.4217	3.097	7	123.8808	1.649	31	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)(C[6]C[6]C)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)(C[6]C[6]C)(COO){1|N<3>,1|O<2>,2|H<1>}	O(CN[6]O)	124.1610	0.000	1	124.1610	0.000	1	123.8808	1.649	31	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)(C[6]N[6]C)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)(C[6]N[6]C)(COO){2|C<4>,2|H<1>}	O(CN[6]O)	124.4850	0.000	1	124.4850	0.000	1	123.8808	1.649	31	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)(C[6]N[6]N)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)(C[6]N[6]N)(COO){2|C<4>,2|H<1>}	O(CN[6]O)	124.1030	0.000	1	124.1030	0.000	1	123.8808	1.649	31	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)(C[6]O[6]O)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)(C[6]O[6]O)(COO){1|C<3>,2|H<1>}	O(CN[6]O)	124.0510	0.000	1	124.0510	0.000	1	123.8808	1.649	31	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CN[6]O)	121.3600	0.038	2	121.3600	0.001	2	123.8808	1.649	31	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC[6])(O)	N[6](C[6]C[6]CH)(C[6]C[6]H)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC[6])(O)	N[6](C[6]C[6]CH)(C[6]C[6]H)(COO){1|Si<4>,1|C<3>,2|H<1>}	O(CN[6]O)	123.7670	0.000	1	123.7670	0.000	1	123.8808	1.649	31	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC[6a])(O)	N[6](C[6]C[6,6a]C[5]H)(C[6]C[6]H)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC[6a])(O)	N[6](C[6]C[6,6a]C[5]H)(C[6]C[6]H)(COO){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	O(CN[6]O)	124.6290	0.958	3	124.6290	0.917	3	123.8808	1.649	31	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC[6a])(O)	N[6](C[6]C[6]HH)(C[6]N[6]C)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC[6a])(O)	N[6](C[6]C[6]HH)(C[6]N[6]C)(COO){2|C<4>,2|H<1>}	O(CN[6]O)	125.9170	0.000	1	125.9170	0.000	1	123.8808	1.649	31	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:N[6]-3:C-3:	C-3:	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]C[4,6]HH)(N[6]C[6]C)(COO)	O(CN[6]O)	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]C[4,6]HH)(N[6]C[6]C)(COO){2|C<4>,3|H<1>}	O(CN[6]O)	123.0460	0.197	2	123.0460	0.039	2	121.7027	1.106	7	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:N[6]-3:C-3:	C-3:	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]C[6]BrH)(N[6]C[6]C)(COO)	O(CN[6]O)	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]C[6]BrH)(N[6]C[6]C)(COO){1|C<3>,1|H<1>,1|O<1>}	O(CN[6]O)	121.1440	0.000	1	121.1440	0.000	1	121.7027	1.106	7	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:N[6]-3:C-3:	C-3:	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]C[6]CH)(N[6]C[6]C)(COO)	O(CN[6]O)	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]C[6]CH)(N[6]C[6]C)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CN[6]O)	121.1600	0.000	1	121.1600	0.000	1	121.7027	1.106	7	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:N[6]-3:C-3:	C-3:	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]C[6]HH)(N[6]N[6]C)(COO)	O(CN[6]O)	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]C[6]HH)(N[6]N[6]C)(COO){1|N<2>,2|C<3>}	O(CN[6]O)	120.7220	0.000	1	120.7220	0.000	1	121.7027	1.106	7	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:N[6]-3:C-3:	C-3:	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]C[6a]C[6]C)(N[6]C[6]C)(COO)	O(CN[6]O)	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]C[6a]C[6]C)(N[6]C[6]C)(COO){1|C<4>,3|C<3>,3|H<1>}	O(CN[6]O)	120.6130	0.000	1	120.6130	0.000	1	121.7027	1.106	7	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:N[6]-3:C-3:	C-3:	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]N[6]HH)(N[6]C[6]C)(COO)	O(CN[6]O)	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]N[6]HH)(N[6]C[6]C)(COO){1|O<1>,2|C<3>}	O(CN[6]O)	122.1880	0.000	1	122.1880	0.000	1	121.7027	1.106	7	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:S[6]-3:C-3:	C-3:	C(N[6]C[6]S[6])(OC)(O)	N[6](C[6]C[6]CH)(S[6]C[6]O)(COO)	O(CN[6]O)	C(N[6]C[6]S[6])(OC)(O)	N[6](C[6]C[6]CH)(S[6]C[6]O)(COO){1|C<3>,3|H<1>}	O(CN[6]O)	123.3310	0.000	1	123.3310	0.000	1	123.3310	0.000	1	123.4170	2.237	44	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:C-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC)(O)	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	O(CN[6]C)	122.6435	0.486	2	122.6967	0.126	3	122.7754	0.190	5	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:C-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC)(O)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	O(CN[6]C)	122.8030	0.000	1	122.6967	0.126	3	122.7754	0.190	5	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:C-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CCO){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	O(CN[6]C)	123.3740	0.000	1	123.3740	0.000	1	122.7754	0.190	5	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:C-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	O(CN[6]C)	122.4130	0.000	1	122.4130	0.000	1	122.7754	0.190	5	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:N-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:	C-3:	C(N[6]C[5,6]2)(NN)(O)	N[6](C[5,6]C[5,6]N[5]H)2(CNO)	O(CN[6]N)	C(N[6]C[5,6]2)(NN)(O)	N[6](C[5,6]C[5,6]N[5]H)2(CNO){2|C<4>,2|H<1>,5|N<3>}	O(CN[6]N)	123.2000	0.095	4	123.2000	0.009	4	123.2000	0.009	4	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[3,4,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[3,4,6]C[6])(OC[6a])(O)	N[6](C[3,4,6]C[3,4,6]C[4,6,6]C[3,6])(C[6]C[6,6]HH)(COO)	O(CN[6]O)	C(N[6]C[3,4,6]C[6])(OC[6a])(O)	N[6](C[3,4,6]C[3,4,6]C[4,6,6]C[3,6])(C[6]C[6,6]HH)(COO){1|O<2>,3|H<1>,4|C<4>}	O(CN[6]O)	124.8880	0.000	1	124.8880	0.000	1	124.8880	0.000	1	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[4,6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[4,6,6]C[6])(OC[6a])(O)	N[6](C[4,6,6]C[3,4,6]C[4,6,6]C[6])(C[6]C[6]CH)(COO)	O(CN[6]O)	C(N[6]C[4,6,6]C[6])(OC[6a])(O)	N[6](C[4,6,6]C[3,4,6]C[4,6,6]C[6])(C[6]C[6]CH)(COO){4|C<4>,6|H<1>}	O(CN[6]O)	125.9190	0.000	1	125.9190	0.000	1	125.6780	0.116	2	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[4,6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[4,6,6]C[6])(OC[6a])(O)	N[6](C[4,6,6]C[4,6,6]C[4,6]C[6])(C[6]C[6]CH)(COO)	O(CN[6]O)	C(N[6]C[4,6,6]C[6])(OC[6a])(O)	N[6](C[4,6,6]C[4,6,6]C[4,6]C[6])(C[6]C[6]CH)(COO){1|C<3>,3|C<4>,6|H<1>}	O(CN[6]O)	125.4370	0.000	1	125.4370	0.000	1	125.6780	0.116	2	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[4,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[4,6]C[6])(OC[6a])(O)	N[6](C[4,6]C[4,6,6]C[4,6]H)(C[6]C[6,6]HH)(COO)	O(CN[6]O)	C(N[6]C[4,6]C[6])(OC[6a])(O)	N[6](C[4,6]C[4,6,6]C[4,6]H)(C[6]C[6,6]HH)(COO){1|C<3>,3|C<4>,3|H<1>}	O(CN[6]O)	125.7750	0.000	1	125.7750	0.000	1	125.7750	0.000	1	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[5,5,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,5,6]C[6])(OC)(O)	N[6](C[5,5,6]C[5,5,3x6]C[5,5,6]H)(C[6]C[6,6]HH)(COO)	O(CN[6]O)	C(N[6]C[5,5,6]C[6])(OC)(O)	N[6](C[5,5,6]C[5,5,3x6]C[5,5,6]H)(C[6]C[6,6]HH)(COO){1|C<3>,2|H<1>,5|C<4>}	O(CN[6]O)	123.6170	0.000	1	124.7127	0.867	7	124.7127	0.867	7	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[5,5,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,5,6]C[6])(OC)(O)	N[6](C[5,5,6]C[5,5,3x6]C[5,5,6]H)(C[6]C[6,6]HH)(COO)	O(CN[6]O)	C(N[6]C[5,5,6]C[6])(OC)(O)	N[6](C[5,5,6]C[5,5,3x6]C[5,5,6]H)(C[6]C[6,6]HH)(COO){1|H<1>,7|C<4>}	O(CN[6]O)	125.8330	0.000	1	124.7127	0.867	7	124.7127	0.867	7	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[5,5,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,5,6]C[6])(OC)(O)	N[6](C[5,5,6]C[5,5,3x6]C[5,5,6]H)(C[6]C[6,6]HH)(COO)	O(CN[6]O)	C(N[6]C[5,5,6]C[6])(OC)(O)	N[6](C[5,5,6]C[5,5,3x6]C[5,5,6]H)(C[6]C[6,6]HH)(COO){2|H<1>,6|C<4>}	O(CN[6]O)	124.7078	0.829	5	124.7127	0.867	7	124.7127	0.867	7	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,6]C[6])(OC)(O)	N[6](C[5,6]C[5,5,6]C[5]C)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[5,6]C[6])(OC)(O)	N[6](C[5,6]C[5,5,6]C[5]C)(C[6]C[6]HH)(COO){1|N<2>,1|O<1>,2|C<4>,2|H<1>}	O(CN[6]O)	123.5220	0.000	1	123.9365	0.344	2	125.5597	3.576	7	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,6]C[6])(OC)(O)	N[6](C[5,6]C[5,5,6]C[5]C)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[5,6]C[6])(OC)(O)	N[6](C[5,6]C[5,5,6]C[5]C)(C[6]C[6]HH)(COO){1|N<3>,1|O<1>,2|C<4>,3|H<1>}	O(CN[6]O)	124.3510	0.000	1	123.9365	0.344	2	125.5597	3.576	7	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,6]C[6])(OC)(O)	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[5,6]C[6])(OC)(O)	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO){1|O<2>,3|C<3>,3|H<1>}	O(CN[6]O)	125.3300	0.000	1	125.3300	0.000	1	125.5597	3.576	7	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,6]C[6])(OC)(O)	N[6](C[5,6]C[5,6a]C[5,6]C)(C[6]C[6,6a]CH)(COO)	O(CN[6]O)	C(N[6]C[5,6]C[6])(OC)(O)	N[6](C[5,6]C[5,6a]C[5,6]C)(C[6]C[6,6a]CH)(COO){1|Br<1>,1|C<4>,4|C<3>}	O(CN[6]O)	126.5680	0.000	1	126.5680	0.000	1	125.5597	3.576	7	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,6]C[6])(OC)(O)	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]HO)(COO)	O(CN[6]O)	C(N[6]C[5,6]C[6])(OC)(O)	N[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]HO)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CN[6]O)	123.6090	0.000	1	123.6090	0.000	1	125.5597	3.576	7	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,6]C[6])(OC)(O)	N[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[5,6]C[6])(OC)(O)	N[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]HH)(COO){4|C<4>,5|H<1>}	O(CN[6]O)	127.7690	1.097	2	127.7690	1.204	2	125.5597	3.576	7	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(COO){1|C<3>,1|N<3>,2|C<4>,4|H<1>}	O(CN[6]O)	125.6550	0.000	1	125.6550	0.000	1	124.3475	1.030	13	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(COO){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	O(CN[6]O)	125.1490	0.000	1	125.1490	0.000	1	124.3475	1.030	13	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH)(COO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(CN[6]O)	123.6000	0.000	1	124.1290	0.223	3	124.3475	1.030	13	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH)(COO){2|C<3>,2|C<4>,3|H<1>}	O(CN[6]O)	124.3935	0.165	2	124.1290	0.223	3	124.3475	1.030	13	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]HH)(COO)	O(CN[6]O)	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]HH)(COO){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	O(CN[6]O)	121.9320	0.000	1	121.9320	0.000	1	124.3475	1.030	13	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(COO)	O(CN[6]O)	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(COO){3|C<4>,5|H<1>}	O(CN[6]O)	123.4845	0.538	2	123.4845	0.290	2	124.3475	1.030	13	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO){1|C<3>,3|C<4>,4|H<1>}	O(CN[6]O)	124.9210	0.255	3	124.9210	0.065	3	124.3475	1.030	13	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6,6a]HH)(COO)	O(CN[6]O)	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6,6a]HH)(COO){5|C<3>}	O(CN[6]O)	124.5020	0.000	1	124.5020	0.000	1	124.3475	1.030	13	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[6]3)(C[6]C[6]CH)(COO)	O(CN[6]O)	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[6]3)(C[6]C[6]CH)(COO){1|C<3>,3|C<4>,7|H<1>}	O(CN[6]O)	125.1600	0.000	1	125.1600	0.000	1	124.3475	1.030	13	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OB)(O)	N[6](C[6]C[6]CC)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OB)(O)	N[6](C[6]C[6]CC)2(COO){1|C<4>,4|H<1>}	O(CN[6]O)	123.3400	0.000	1	123.3400	0.000	1	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5,5,6,6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5,5,6,6]HH)2(COO){1|C<3>,2|C<4>,2|O<2>}	O(CN[6]O)	124.4090	0.000	1	124.4090	0.000	1	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5,6]CC)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5,6]CC)(C[6]C[6]HH)(COO){1|C<4>,1|N<2>,2|H<1>}	O(CN[6]O)	124.5570	0.000	1	124.5570	0.000	1	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO){1|C<4>,2|H<1>,2|O<2>}	O(CN[6]O)	123.8560	0.000	1	123.8560	0.000	1	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5,6]C[6a]H)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5,6]C[6a]H)(C[6]C[6]HH)(COO){1|N<2>,2|H<1>,3|C<3>}	O(CN[6]O)	124.0690	0.000	1	124.0690	0.000	1	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CN[6]O)	124.2950	0.000	1	125.0233	0.447	3	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO){2|C<4>,3|H<1>}	O(CN[6]O)	125.3875	0.313	2	125.0233	0.447	3	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(COO){1|O<2>,2|C<4>,5|H<1>}	O(CN[6]O)	125.2700	0.164	2	125.2700	0.027	2	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5a,6]CC)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5a,6]CC)(C[6]C[6]HH)(COO){1|C<3>,1|N<3>,2|H<1>}	O(CN[6]O)	122.1840	0.000	1	122.1840	0.000	1	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(COO){2|H<1>,4|C<3>}	O(CN[6]O)	123.5400	0.000	1	123.5400	0.000	1	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO){1|C<3>,1|S<2>,2|H<1>}	O(CN[6]O)	124.3260	0.000	1	124.2640	0.056	3	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO){2|C<3>,2|H<1>}	O(CN[6]O)	124.2330	0.325	2	124.2640	0.056	3	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CN[6]O)	123.5070	0.000	1	123.5070	0.000	1	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO){2|C<4>,3|H<1>}	O(CN[6]O)	124.8870	0.000	1	124.8870	0.000	1	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6]HH)2(COO){2|H<1>,3|C<4>}	O(CN[6]O)	125.0590	0.000	1	125.0590	0.000	1	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(COO){2|C<3>,2|H<1>}	O(CN[6]O)	124.4300	0.000	1	124.4300	0.000	1	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(COO){2|C<3>,2|H<1>}	O(CN[6]O)	125.3290	0.429	2	125.3290	0.184	2	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO){2|C<3>,2|H<1>}	O(CN[6]O)	124.3795	0.523	2	124.3795	0.273	2	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]2H)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]2H)(C[6]C[6]HH)(COO){1|O<1>,2|H<1>,4|C<4>}	O(CN[6]O)	125.4050	0.000	2	125.1970	0.130	3	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]2H)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]2H)(C[6]C[6]HH)(COO){1|O<2>,3|H<1>,4|C<4>}	O(CN[6]O)	124.7810	0.000	1	125.1970	0.130	3	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]2H)(C[6]C[6]HO)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]2H)(C[6]C[6]HO)(COO){1|C<3>,3|C<4>,4|H<1>}	O(CN[6]O)	123.3400	0.000	1	123.3400	0.000	1	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CC)(C[6]C[6]CH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CC)(C[6]C[6]CH)(COO){1|C<4>,4|H<1>}	O(CN[6]O)	123.4240	0.000	1	123.4240	0.000	1	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CN[6]O)	124.3620	0.000	1	124.5129	0.743	14	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO){1|C<3>,1|N<3>,3|H<1>}	O(CN[6]O)	124.4490	0.000	1	124.5129	0.743	14	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO){1|C<3>,1|O<1>,1|O<2>}	O(CN[6]O)	124.6930	0.000	1	124.5129	0.743	14	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO){1|C<4>,1|N<3>,3|H<1>}	O(CN[6]O)	123.8600	0.000	1	124.5129	0.743	14	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO){1|C<4>,1|O<2>,3|H<1>}	O(CN[6]O)	124.7685	0.088	2	124.5129	0.743	14	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO){1|C<4>,4|H<1>}	O(CN[6]O)	125.0238	0.355	5	124.5129	0.743	14	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO){1|Mo<8>,1|C<4>,2|H<1>}	O(CN[6]O)	125.5520	0.000	1	124.5129	0.743	14	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(COO){1|N<3>,1|O<1>,2|H<1>}	O(CN[6]O)	122.8040	0.557	2	124.5129	0.743	14	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HP)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HP)(COO){2|C<4>,3|H<1>}	O(CN[6]O)	124.2410	0.000	1	124.2410	0.000	1	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)2(COO){1|C<3>,4|H<1>}	O(CN[6]O)	125.8070	0.000	1	124.6315	0.746	4	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)2(COO){1|C<4>,1|O<2>,3|H<1>}	O(CN[6]O)	123.7810	0.000	1	124.6315	0.746	4	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)2(COO){1|C<4>,4|H<1>}	O(CN[6]O)	124.2700	0.000	1	124.6315	0.746	4	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CH)2(COO){1|N<3>,4|H<1>}	O(CN[6]O)	124.6680	0.000	1	124.6315	0.746	4	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)(C[6]O[6]CC)(COO){1|C<4>,1|H<1>,1|O<2>}	O(CN[6]O)	127.3560	0.000	1	127.3560	0.000	1	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	O(CN[6]O)	123.7420	0.000	1	124.1615	0.611	49	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CN[6]O)	123.2040	0.000	1	124.1615	0.611	49	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO){1|C<3>,1|C<4>,3|H<1>}	O(CN[6]O)	121.4320	0.000	1	124.1615	0.611	49	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,2|H<1>}	O(CN[6]O)	124.0750	0.017	2	124.1615	0.611	49	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO){1|C<3>,3|H<1>}	O(CN[6]O)	124.5110	0.000	1	124.1615	0.611	49	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO){1|C<4>,1|F<1>,3|H<1>}	O(CN[6]O)	124.1280	0.049	2	124.1615	0.611	49	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CN[6]O)	123.8730	0.000	1	124.1615	0.611	49	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO){1|C<4>,1|N<2>,2|H<1>}	O(CN[6]O)	124.1380	0.000	1	124.1615	0.611	49	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO){1|C<4>,1|N<4>,3|H<1>}	O(CN[6]O)	125.2660	0.000	1	124.1615	0.611	49	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO){1|C<4>,2|C<3>,2|H<1>}	O(CN[6]O)	123.4215	0.569	2	124.1615	0.611	49	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO){1|C<4>,4|H<1>}	O(CN[6]O)	124.4178	0.618	18	124.1615	0.611	49	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO){1|Cl<1>,2|C<4>,2|H<1>}	O(CN[6]O)	124.5540	0.000	1	124.1615	0.611	49	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO){1|N<3>,4|H<1>}	O(CN[6]O)	124.0504	0.719	16	124.1615	0.611	49	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO){1|S<2>,4|H<1>}	O(CN[6]O)	125.6170	0.000	1	124.1615	0.611	49	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]MoH)(C[6]C[6]CH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]MoH)(C[6]C[6]CH)(COO){1|C<4>,1|H<1>,1|O<1>}	O(CN[6]O)	123.8480	0.000	1	123.8480	0.000	1	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO){1|C<4>,2|C<3>,4|H<1>}	O(CN[6]O)	124.4865	0.692	2	124.3155	0.261	4	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	O(CN[6]O)	124.4490	0.000	1	124.3155	0.261	4	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO){3|C<3>,4|H<1>}	O(CN[6]O)	123.8400	0.000	1	124.3155	0.261	4	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO){1|C<4>,1|F<1>,2|C<3>,3|H<1>}	O(CN[6]O)	123.4490	0.126	2	123.7852	0.308	6	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	O(CN[6]O)	123.6630	0.297	3	123.7852	0.308	6	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO){1|C<4>,2|C<3>,4|H<1>}	O(CN[6]O)	124.8240	0.000	1	123.7852	0.308	6	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6]H)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6]H)2(COO){2|C<4>,3|H<1>,4|C<3>}	O(CN[6]O)	124.6980	0.000	1	124.4555	0.118	2	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6]H)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6]H)2(COO){4|H<1>,5|C<3>}	O(CN[6]O)	124.2130	0.000	1	124.4555	0.118	2	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC[5])(O)	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC[5])(O)	N[6](C[6]C[6]HH)2(COO){1|N<3>,4|H<1>}	O(CN[6]O)	125.8937	1.313	4	125.8937	1.725	4	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC[6])(O)	N[6](C[6]C[6,6a]CC)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC[6])(O)	N[6](C[6]C[6,6a]CC)(C[6]C[6]HH)(COO){2|C<3>,2|H<1>}	O(CN[6]O)	124.4895	0.264	2	124.4895	0.070	2	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC[6])(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC[6])(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(COO){2|C<3>,2|H<1>}	O(CN[6]O)	124.3040	0.000	1	124.3040	0.000	1	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC[6])(O)	N[6](C[6]C[6]CH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC[6])(O)	N[6](C[6]C[6]CH)2(COO){1|C<3>,3|H<1>}	O(CN[6]O)	124.4810	0.000	1	124.4810	0.000	1	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC[6])(O)	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC[6])(O)	N[6](C[6]C[6]HH)2(COO){1|C<4>,4|H<1>}	O(CN[6]O)	125.9970	0.000	1	125.9970	0.000	1	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC[6a])(O)	N[6](C[6]C[5a,6]CC)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC[6a])(O)	N[6](C[6]C[5a,6]CC)(C[6]C[6]HH)(COO){1|C<3>,1|N<3>,2|H<1>}	O(CN[6]O)	124.0570	1.937	2	124.0570	3.754	2	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC[6a])(O)	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC[6a])(O)	N[6](C[6]C[6]HH)2(COO){1|C<4>,4|H<1>}	O(CN[6]O)	126.1600	0.000	1	126.1600	0.000	1	124.3899	0.834	122	124.3993	1.089	162	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:2:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(N[6]C[6]N[6])(C[6a]C[6a]2)(O)	N[6](C[6]C[6a]N[6])(N[6]C[6])(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6]N[6])(C[6a]C[6a]2)(O)	N[6](C[6]C[6a]N[6])(N[6]C[6])(CC[6a]O){1|N<3>,3|C<3>}	O(CC[6a]N[6])	120.6910	0.000	1	120.6910	0.000	1	120.6910	0.000	1	120.4499	0.384	18	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:2:3:	3:	N[6]-3:N-3:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(N[6]C[6]N[6])(NCH)(O)	N[6](C[6]C[6a]N[6])(N[6]C[6])(CNO)	O(CN[6]N)	C(N[6]C[6]N[6])(NCH)(O)	N[6](C[6]C[6a]N[6])(N[6]C[6])(CNO){1|N<3>,3|C<3>}	O(CN[6]N)	120.0750	0.000	1	120.0750	0.000	1	120.4802	0.237	15	120.4499	0.384	18	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:2:3:	3:	N[6]-3:N-3:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(N[6]C[6]N[6])(NCH)(O)	N[6](C[6]N[6]C)(N[6]C[6])(CNO)	O(CN[6]N)	C(N[6]C[6]N[6])(NCH)(O)	N[6](C[6]N[6]C)(N[6]C[6])(CNO){1|C<4>,1|N<3>}	O(CN[6]N)	120.5598	0.359	6	120.5598	0.129	6	120.4802	0.237	15	120.4499	0.384	18	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:2:3:	3:	N[6]-3:N-3:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(N[6]C[6]N[6])(NC[6a]H)(O)	N[6](C[6]N[6]C)(N[6]C[6])(CNO)	O(CN[6]N)	C(N[6]C[6]N[6])(NC[6a]H)(O)	N[6](C[6]N[6]C)(N[6]C[6])(CNO){1|C<3>,1|N<2>}	O(CN[6]N)	119.9320	0.000	2	120.4711	0.352	8	120.4802	0.237	15	120.4499	0.384	18	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:2:3:	3:	N[6]-3:N-3:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(N[6]C[6]N[6])(NC[6a]H)(O)	N[6](C[6]N[6]C)(N[6]C[6])(CNO)	O(CN[6]N)	C(N[6]C[6]N[6])(NC[6a]H)(O)	N[6](C[6]N[6]C)(N[6]C[6])(CNO){1|C<4>,1|N<3>}	O(CN[6]N)	120.6508	0.581	6	120.4711	0.352	8	120.4802	0.237	15	120.4499	0.384	18	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:2:3:	3:	N[6]-3:N[6]-3:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(N[6]C[6]N[6])(N[6]C[6]2)(O)	N[6](C[6]N[6]C)(N[6]C[6])(CN[6]O)	O(CN[6]2)	C(N[6]C[6]N[6])(N[6]C[6]2)(O)	N[6](C[6]N[6]C)(N[6]C[6])(CN[6]O){1|C<4>,1|N<3>}	O(CN[6]2)	120.1025	1.703	2	120.1025	2.902	2	120.1025	2.902	2	120.4499	0.384	18	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:3:3:	3:	C[5]-3:N[6]-3:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C-3:	C(C[5]N[5,6]C[5])(N[6]C[6,6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])2(CC[5]O)	O(CC[5]N[6])	C(C[5]N[5,6]C[5])(N[6]C[6,6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])2(CC[5]O){1|S<2>,2|H<1>,4|C<3>}	O(CC[5]N[6])	123.7960	0.000	1	123.7960	0.000	1	123.7960	0.000	1	119.8313	4.325	10	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6a]O)2(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6a]O)2(CC[6a]O){3|C<3>}	O(CC[6a]N[6])	118.2590	0.000	1	118.2590	0.000	1	118.8025	0.591	2	119.8313	4.325	10	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]O)2(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]O)2(CC[6a]O){1|C<4>,4|H<1>}	O(CC[6a]N[6])	119.3460	0.000	1	119.3460	0.000	1	118.8025	0.591	2	119.8313	4.325	10	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:3:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CC[6a]O){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[6a]N[6])	118.1980	0.375	4	118.1980	0.141	4	118.1980	0.141	4	119.8313	4.325	10	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:3:3:	3:	N[6]-3:N-3:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C-3:	C(N[6]C[6,6a]2)(NCC)(O)	N[6](C[6,6a]C[6,6a]C[6a])2(CNO)	O(CN[6]N)	C(N[6]C[6,6a]2)(NCC)(O)	N[6](C[6,6a]C[6,6a]C[6a])2(CNO){1|S<2>,2|H<1>,4|C<3>}	O(CN[6]N)	122.3430	0.000	1	122.3430	0.000	1	121.9435	0.319	2	119.8313	4.325	10	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:3:3:	3:	N[6]-3:N-3:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C-3:	C(N[6]C[6,6a]2)(NCH)(O)	N[6](C[6,6a]C[6,6a]C[6a])2(CNO)	O(CN[6]N)	C(N[6]C[6,6a]2)(NCH)(O)	N[6](C[6,6a]C[6,6a]C[6a])2(CNO){1|S<2>,2|H<1>,4|C<3>}	O(CN[6]N)	121.5440	0.000	1	121.5440	0.000	1	121.9435	0.319	2	119.8313	4.325	10	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:3:3:	3:	N[6]-3:N[6]-3:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(N[6]C[6,6a]C[6])(N[6]C[6]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CN[6]O)	O(CN[6]2)	C(N[6]C[6,6a]C[6])(N[6]C[6]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CN[6]O){1|C<4>,2|C<3>,3|H<1>}	O(CN[6]2)	120.2330	0.000	1	120.2330	0.000	1	120.2330	0.000	1	119.8313	4.325	10	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	C[5a]-3:N[6]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[6]C[6,6a]C[6])(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[5a]O)	O(CC[5a]N[6])	C(C[5a]C[5a]N[5a])(N[6]C[6,6a]C[6])(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[5a]O){1|C<4>,2|C<3>,3|H<1>}	O(CC[5a]N[6])	121.1260	0.000	1	121.1260	0.000	1	121.1260	0.000	1	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[5a,6]-3:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]N[6a])(N[6]C[5a,6]C[6])(O)	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]N[6a])(N[6]C[5a,6]C[6])(O)	N[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(CC[6a]O){1|H<1>,1|S<2>,3|C<3>}	O(CC[6a]N[6])	121.5400	0.000	1	121.5400	0.000	1	121.5400	0.000	1	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CC[6a]O){1|C<4>,2|C<3>,3|H<1>}	O(CC[6a]N[6])	121.5600	0.000	1	121.5600	0.000	1	121.5600	0.000	1	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[5a,6]O)(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[5a,6]O)(C[6]C[6]HH)(CC[6a]O){1|C<3>,1|N<3>,2|H<1>}	O(CC[6a]N[6])	118.5165	0.241	2	118.5165	0.058	2	119.0760	0.968	3	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6]O)(C[6]C[6]CH)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6]O)(C[6]C[6]CH)(CC[6a]O){2|C<4>,3|H<1>}	O(CC[6a]N[6])	120.1950	0.000	1	120.1950	0.000	1	119.0760	0.968	3	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	N[6]-3:C-3:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(N[6]C[5,6]C[6])(CCH)(O)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H)(CCO)	O(CN[6]C)	C(N[6]C[5,6]C[6])(CCH)(O)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H)(CCO){1|H<1>,2|C<4>,4|C<3>}	O(CN[6]C)	118.2230	0.000	1	118.2230	0.000	1	118.2230	0.000	1	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	N[6]-3:C-3:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(CCH)(O)	N[6](C[6,6a]C[6,6a]2)(C[6]C[6,6a]CH)(CCO)	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CCH)(O)	N[6](C[6,6a]C[6,6a]2)(C[6]C[6,6a]CH)(CCO){1|O<2>,4|C<3>}	O(CN[6]C)	119.8950	0.000	1	119.8950	0.000	1	119.8950	0.000	1	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6,6]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CC[6a]O){3|C<4>,4|H<1>}	O(CC[6a]N[6])	122.5120	0.000	1	122.5120	0.000	1	122.5120	0.000	1	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6,6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CC[6a]O){2|C<3>,3|H<1>,4|C<4>}	O(CC[6a]N[6])	120.5400	0.000	1	120.5400	0.000	1	120.5400	0.000	1	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]2)(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]2)(C[6]C[6]HH)(CC[6a]O){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[6a]N[6])	120.2405	0.470	2	120.2405	0.221	2	121.1999	1.021	18	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[3,6]CH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[3,6]CH)(CC[6a]O){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[6a]N[6])	120.9140	0.000	1	120.9140	0.000	1	121.1999	1.021	18	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(CC[6a]O){2|C<3>,2|C<4>,2|H<1>}	O(CC[6a]N[6])	121.9200	0.000	1	121.9200	0.000	1	121.1999	1.021	18	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CC[6a]O){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(CC[6a]N[6])	119.2920	0.000	1	120.3276	0.342	5	121.1999	1.021	18	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CC[6a]O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(CC[6a]N[6])	120.5865	0.094	4	120.3276	0.342	5	121.1999	1.021	18	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]O){1|C<2>,1|O<2>,2|C<3>,2|H<1>}	O(CC[6a]N[6])	120.2530	0.000	1	121.6039	0.598	7	121.1999	1.021	18	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(CC[6a]N[6])	121.1420	0.000	1	121.6039	0.598	7	121.1999	1.021	18	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]O){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	O(CC[6a]N[6])	122.2630	0.208	2	121.6039	0.598	7	121.1999	1.021	18	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]O){2|H<1>,3|C<3>}	O(CC[6a]N[6])	121.7687	0.528	3	121.6039	0.598	7	121.1999	1.021	18	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O){1|C<4>,2|H<1>,5|C<3>}	O(CC[6a]N[6])	123.0540	0.000	1	123.0540	0.000	1	121.1999	1.021	18	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HH)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(CC[6a]N[6])	122.3650	0.000	1	122.3650	0.000	1	121.1999	1.021	18	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	N[6]-3:C[6a]-3:O-1:	N[6,6]-3:C[6]-4:C-3:	C-3:	C(N[6]N[6,6]C[6])(C[6a]C[6a]2)(O)	N[6](N[6,6]C[6,6]C[6])(C[6]C[5a,6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]N[6,6]C[6])(C[6a]C[6a]2)(O)	N[6](N[6,6]C[6,6]C[6])(C[6]C[5a,6]HH)(CC[6a]O){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	O(CC[6a]N[6])	120.2040	0.000	1	120.2040	0.000	1	119.4900	2.276	3	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	N[6]-3:C[6a]-3:O-1:	N[6,6]-3:C[6]-4:C-3:	C-3:	C(N[6]N[6,6]C[6])(C[6a]C[6a]2)(O)	N[6](N[6,6]C[6,6]C[6])(C[6]C[6]CH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]N[6,6]C[6])(C[6a]C[6a]2)(O)	N[6](N[6,6]C[6,6]C[6])(C[6]C[6]CH)(CC[6a]O){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	O(CC[6a]N[6])	119.1330	1.946	2	119.1330	3.787	2	119.4900	2.276	3	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	N[6]-3:N[5]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(N[5]C[5]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CN[5]O)	O(CN[5]N[6])	C(N[6]C[6,6a]C[6])(N[5]C[5]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CN[5]O){2|H<1>,3|C<3>}	O(CN[5]N[6])	122.7955	0.416	2	122.7955	0.173	2	122.7955	0.173	2	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	3:4:3:	3:	N[6]-3:N[6]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])2(O)	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]HH)(CN[6]O)	O(CN[6]2)	C(N[6]C[6,6a]C[6])2(O)	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]HH)(CN[6]O){2|H<1>,4|C<3>}	O(CN[6]2)	122.4850	0.553	2	122.4850	0.306	2	122.4850	0.306	2	120.9501	1.936	35	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:2:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:O[6]-2:C-3:	C-3:	C(C[6a]C[6a]N[6a])(N[6]C[6]O[6])(O)	N[6](C[6]C[6]HH)(O[6]C[6])(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]N[6a])(N[6]C[6]O[6])(O)	N[6](C[6]C[6]HH)(O[6]C[6])(CC[6a]O){1|C<3>,1|C<4>,2|H<1>}	O(CC[6a]N[6])	121.6330	0.000	1	121.6330	0.000	1	121.6330	0.000	1	120.0506	0.473	9	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:2:3:	3:	N[6]-3:C[6a]-3:O-1:	C[3,6]-4:N[6]-2:C-3:	C-3:	C(N[6]C[3,6]N[6])(C[6a]C[6a]2)(O)	N[6](C[3,6]C[3,6]C[3]O)(N[6]C[6])(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[3,6]N[6])(C[6a]C[6a]2)(O)	N[6](C[3,6]C[3,6]C[3]O)(N[6]C[6])(CC[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(CC[6a]N[6])	119.4780	0.000	1	119.4780	0.000	1	119.4780	0.000	1	120.0506	0.473	9	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:2:3:	3:	N[6]-3:C[6a]-3:O-1:	C[5,6]-4:N[6]-2:C-3:	C-3:	C(N[6]C[5,6]N[6])(C[6a]C[6a]2)(O)	N[6](C[5,6]C[5,6]C[5]H)(N[6]C[6])(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[5,6]N[6])(C[6a]C[6a]2)(O)	N[6](C[5,6]C[5,6]C[5]H)(N[6]C[6])(CC[6a]O){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	O(CC[6a]N[6])	119.6180	0.000	1	119.6180	0.000	1	119.6180	0.000	1	120.0506	0.473	9	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:2:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6]-4:N[6]-2:C-3:	C-3:	C(N[6]C[6]N[6])(C[6a]C[6a]2)(O)	N[6](C[6]C[6]CH)(N[6]C[6])(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6]N[6])(C[6a]C[6a]2)(O)	N[6](C[6]C[6]CH)(N[6]C[6])(CC[6a]O){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(CC[6a]N[6])	119.4640	0.000	1	119.4640	0.000	1	120.0424	0.119	5	120.0506	0.473	9	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:2:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6]-4:N[6]-2:C-3:	C-3:	C(N[6]C[6]N[6])(C[6a]C[6a]2)(O)	N[6](C[6]C[6]CO)(N[6]C[6])(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6]N[6])(C[6a]C[6a]2)(O)	N[6](C[6]C[6]CO)(N[6]C[6])(CC[6a]O){1|C<3>,1|C<4>,2|H<1>}	O(CC[6a]N[6])	120.2280	0.157	2	120.2280	0.025	2	120.0424	0.119	5	120.0506	0.473	9	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:2:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6]-4:N[6]-2:C-3:	C-3:	C(N[6]C[6]N[6])(C[6a]C[6a]2)(O)	N[6](C[6]C[6]HO)(N[6]C[6])(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6]N[6])(C[6a]C[6a]2)(O)	N[6](C[6]C[6]HO)(N[6]C[6])(CC[6a]O){1|C<3>,1|C<4>,2|H<1>}	O(CC[6a]N[6])	120.2570	0.000	1	120.1460	0.025	2	120.0424	0.119	5	120.0506	0.473	9	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:2:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6]-4:N[6]-2:C-3:	C-3:	C(N[6]C[6]N[6])(C[6a]C[6a]2)(O)	N[6](C[6]C[6]HO)(N[6]C[6])(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6]N[6])(C[6a]C[6a]2)(O)	N[6](C[6]C[6]HO)(N[6]C[6])(CC[6a]O){1|C<4>,2|C<3>}	O(CC[6a]N[6])	120.0350	0.000	1	120.1460	0.025	2	120.0424	0.119	5	120.0506	0.473	9	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:2:3:	3:	N[6]-3:N-3:O-1:	C[6]-4:N[6]-2:C-3:	C-3:	C(N[6]C[6]N[6])(NC[6a]H)(O)	N[6](C[6]C[6]CN)(N[6]C[6])(CNO)	O(CN[6]N)	C(N[6]C[6]N[6])(NC[6a]H)(O)	N[6](C[6]C[6]CN)(N[6]C[6])(CNO){2|C<4>,2|H<1>}	O(CN[6]N)	119.5140	0.000	1	119.5140	0.000	1	119.5140	0.000	1	120.0506	0.473	9	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[6]-3:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]N[6a])(N[6]C[5,6]C[6])(O)	N[6](C[5,6]C[5,6]C[5]H)(C[6]N[6]S)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]N[6a])(N[6]C[5,6]C[6])(O)	N[6](C[5,6]C[5,6]C[5]H)(C[6]N[6]S)(CC[6a]O){3|C<4>,3|H<1>}	O(CC[6a]N[6])	122.5370	0.000	1	122.5370	0.000	1	122.5370	0.000	1	120.1896	1.074	20	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6a]CC)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6a]CC)(C[6]C[6]H)(CC[6a]O){1|H<1>,2|C<3>}	O(CC[6a]N[6])	121.2990	0.000	1	121.2990	0.000	1	120.0534	0.843	13	120.1896	1.074	20	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]H)(CC[6a]O){1|H<1>,2|C<3>}	O(CC[6a]N[6])	119.6360	0.000	1	119.6360	0.000	1	120.0534	0.843	13	120.1896	1.074	20	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6a]O){1|C<3>,3|H<1>}	O(CC[6a]N[6])	120.4270	0.000	1	120.4270	0.000	1	120.0534	0.843	13	120.1896	1.074	20	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)(C[6]C[6]H)(CC[6a]O){1|Si<3>,1|H<1>,2|C<4>}	O(CC[6a]N[6])	121.8570	0.000	1	121.8570	0.000	1	120.0534	0.843	13	120.1896	1.074	20	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]O){1|C<3>,1|C<4>,3|H<1>}	O(CC[6a]N[6])	120.2140	0.000	1	120.2140	0.000	1	120.0534	0.843	13	120.1896	1.074	20	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)(C[6]N[6]S)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)(C[6]N[6]S)(CC[6a]O){1|C<3>,1|C<4>,2|H<1>}	O(CC[6a]N[6])	118.8130	0.000	1	118.8130	0.000	1	120.0534	0.843	13	120.1896	1.074	20	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(CC[6a]O){2|H<1>,3|C<3>}	O(CC[6a]N[6])	119.1205	0.887	2	119.1205	0.788	2	120.0534	0.843	13	120.1896	1.074	20	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]N[6]CH)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]N[6]CH)(C[6]C[6]H)(CC[6a]O){1|Br<1>,1|C<3>,1|H<1>}	O(CC[6a]N[6])	120.0110	0.000	1	120.0414	0.226	5	120.0534	0.843	13	120.1896	1.074	20	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]N[6]CH)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]N[6]CH)(C[6]C[6]H)(CC[6a]O){1|C<2>,1|C<3>,1|H<1>}	O(CC[6a]N[6])	119.8003	0.285	3	120.0414	0.226	5	120.0534	0.843	13	120.1896	1.074	20	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]N[6]CH)(C[6]C[6]H)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]N[6]CH)(C[6]C[6]H)(CC[6a]O){1|H<1>,2|C<3>}	O(CC[6a]N[6])	120.7950	0.000	1	120.0414	0.226	5	120.0534	0.843	13	120.1896	1.074	20	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:N[6]-3:C-3:	C-3:	C(C[6a]C[6a]N[6a])(N[6]C[6]N[6])(O)	N[6](C[6]C[6]HH)(N[6]C[6]H)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]N[6a])(N[6]C[6]N[6])(O)	N[6](C[6]C[6]HH)(N[6]C[6]H)(CC[6a]O){1|C<3>,1|C<4>,3|H<1>}	O(CC[6a]N[6])	121.0440	0.000	1	121.0440	0.000	1	121.0440	0.000	1	120.1896	1.074	20	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:3:3:	3:	N[6]-3:C-3:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[5,6]C[6])(CCH)(O)	N[6](C[5,6]C[5,6]C[5]Fe)(C[6]C[6]H)(CCO)	O(CN[6]C)	C(N[6]C[5,6]C[6])(CCH)(O)	N[6](C[5,6]C[5,6]C[5]Fe)(C[6]C[6]H)(CCO){1|C<3>,2|C<4>,2|H<1>}	O(CN[6]C)	119.1860	0.000	1	119.1860	0.000	1	119.1860	0.000	1	120.1896	1.074	20	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:3:3:	3:	N[6]-3:C-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(CC[6a]C)(O)	N[6](C[6]C[6a]O[6]C)(C[6]C[6]O)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]C)(O)	N[6](C[6]C[6a]O[6]C)(C[6]C[6]O)(CCO){4|C<3>}	O(CN[6]C)	120.5680	0.000	1	120.5680	0.000	1	120.5680	0.000	1	120.1896	1.074	20	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:3:3:	3:	N[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(NCH)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CNO)	O(CN[6]N)	C(N[6]C[6]2)(NCH)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CNO){1|N<3>,1|O<1>,2|H<1>}	O(CN[6]N)	118.7820	0.000	1	118.7820	0.000	1	119.3870	0.732	2	120.1896	1.074	20	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:3:3:	3:	N[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(NHO)(O)	N[6](C[6]C[6,6a]HH)(C[6]N[6]O)(CNO)	O(CN[6]N)	C(N[6]C[6]2)(NHO)(O)	N[6](C[6]C[6,6a]HH)(C[6]N[6]O)(CNO){1|H<1>,2|C<3>}	O(CN[6]N)	119.9920	0.000	1	119.9920	0.000	1	119.3870	0.732	2	120.1896	1.074	20	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:3:3:	3:	N[6]-3:N-3:O-1:	C[6]-4:N[6]-3:C-3:	C-3:	C(N[6]C[6]N[6])(NC[6a]H)(O)	N[6](C[6]C[6]CH)(N[6]C[6]H)(CNO)	O(CN[6]N)	C(N[6]C[6]N[6])(NC[6a]H)(O)	N[6](C[6]C[6]CH)(N[6]C[6]H)(CNO){1|C<3>,1|H<1>,2|C<4>}	O(CN[6]N)	120.9890	0.000	1	120.9890	0.000	1	120.9890	0.000	1	120.1896	1.074	20	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[5]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[5]C[5,5]C[5])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5]O)	O(CC[5]N[6])	C(C[5]C[5,5]C[5])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5]O){1|C<4>,4|H<1>}	O(CC[5]N[6])	121.9200	1.174	2	121.9200	1.378	2	121.8382	1.113	6	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[5]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[5]C[5]2)(N[6]C[6]2)(O)	N[6](C[6]C[5a,6]HO)(C[6]C[6]HH)(CC[5]O)	O(CC[5]N[6])	C(C[5]C[5]2)(N[6]C[6]2)(O)	N[6](C[6]C[5a,6]HO)(C[6]C[6]HH)(CC[5]O){1|C<3>,1|N<3>,2|H<1>}	O(CC[5]N[6])	123.2790	0.000	1	123.2790	0.000	1	121.8382	1.113	6	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[5]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[5]C[5]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(CC[5]O)	O(CC[5]N[6])	C(C[5]C[5]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(CC[5]O){2|C<3>,2|H<1>}	O(CC[5]N[6])	122.1350	0.000	1	122.1350	0.000	1	121.8382	1.113	6	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[5]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[5]C[5]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5]O)	O(CC[5]N[6])	C(C[5]C[5]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5]O){1|O<2>,4|H<1>}	O(CC[5]N[6])	120.8875	0.448	2	120.8875	0.200	2	121.8382	1.113	6	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[5a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[5a]C[5a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5a]O)	O(CC[5a]N[6])	C(C[5a]C[5a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5a]O){1|C<4>,4|H<1>}	O(CC[5a]N[6])	123.4350	0.000	1	123.4350	0.000	1	122.2838	0.775	11	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[5a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5a]O)	O(CC[5a]N[6])	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5a]O){1|C<3>,4|H<1>}	O(CC[5a]N[6])	122.0330	0.000	1	121.8242	0.041	6	122.2838	0.775	11	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[5a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5a]O)	O(CC[5a]N[6])	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5a]O){1|N<3>,4|H<1>}	O(CC[5a]N[6])	121.7824	0.195	5	121.8242	0.041	6	122.2838	0.775	11	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[5a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5a]O)	O(CC[5a]N[6])	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5a]O){1|O<2>,4|H<1>}	O(CC[5a]N[6])	124.0820	0.000	1	124.0820	0.000	1	122.2838	0.775	11	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[5a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5a]O)	O(CC[5a]N[6])	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5a]O){1|N<3>,4|H<1>}	O(CC[5a]N[6])	121.6950	0.233	2	121.6950	0.054	2	122.2838	0.775	11	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[5a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[5a]N[5a]O[5a])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5a]O)	O(CC[5a]N[6])	C(C[5a]N[5a]O[5a])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5a]O){1|O<2>,4|H<1>}	O(CC[5a]N[6])	123.2700	0.000	1	123.2700	0.000	1	122.2838	0.775	11	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6]O)	O(CC[6]N[6])	C(C[6]C[6]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6]O){1|C<4>,4|H<1>}	O(CC[6]N[6])	125.3230	0.000	1	125.3230	0.000	1	124.1245	1.422	6	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]CH)2(CC[6]O)	O(CC[6]N[6])	C(C[6]C[6]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]CH)2(CC[6]O){1|C<4>,4|H<1>}	O(CC[6]N[6])	125.3480	0.000	1	125.3480	0.000	1	124.1245	1.422	6	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6]O)	O(CC[6]N[6])	C(C[6]C[6]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6]O){1|C<4>,4|H<1>}	O(CC[6]N[6])	122.5890	0.000	1	123.3770	1.233	3	124.1245	1.422	6	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6]O)	O(CC[6]N[6])	C(C[6]C[6]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6]O){1|N<3>,4|H<1>}	O(CC[6]N[6])	123.7710	1.239	2	123.3770	1.233	3	124.1245	1.422	6	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6]N[6])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6]O)	O(CC[6]N[6])	C(C[6]C[6]N[6])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6]O){1|N<4>,4|H<1>}	O(CC[6]N[6])	123.9450	0.000	1	123.9450	0.000	1	124.1245	1.422	6	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a,6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a,6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6a]O){1|C<4>,4|H<1>}	O(CC[6a]N[6])	123.3540	0.000	1	123.3540	0.000	1	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6a]O){1|C<4>,4|H<1>}	O(CC[6a]N[6])	123.2090	0.000	1	123.2090	0.000	1	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[3x6]CH)(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[3x6]CH)(C[6]C[6]HH)(CC[6a]O){1|O<2>,2|C<4>,2|H<1>}	O(CC[6a]N[6])	121.9270	0.000	1	121.9270	0.000	1	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[5,5,6,6]HH)2(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[5,5,6,6]HH)2(CC[6a]O){1|C<3>,2|C<4>,2|O<2>}	O(CC[6a]N[6])	122.4220	0.000	1	122.4220	0.000	1	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(CC[6a]O){1|C<3>,1|O<2>,2|H<1>}	O(CC[6a]N[6])	122.8700	0.000	1	122.8700	0.000	1	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(CC[6a]O){1|H<1>,1|N<3>,4|C<3>}	O(CC[6a]N[6])	121.7990	0.000	1	121.7990	0.000	1	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[5a]C[6]H)2(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[5a]C[6]H)2(CC[6a]O){1|C<4>,2|O<2>,3|C<3>,3|H<1>}	O(CC[6a]N[6])	122.0360	0.000	1	122.0360	0.000	1	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CC[6a]O){2|H<1>,3|C<4>}	O(CC[6a]N[6])	122.8280	0.000	1	122.8280	0.000	1	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6]C[6a]H)2(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6]C[6a]H)2(CC[6a]O){2|H<1>,3|C<4>,4|C<3>}	O(CC[6a]N[6])	122.2460	0.000	1	122.2460	0.000	1	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CC[6a]O){2|C<3>,2|H<1>}	O(CC[6a]N[6])	122.8790	0.000	1	122.8790	0.000	1	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6a]C[6a]C)(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6a]C[6a]C)(C[6]C[6]HH)(CC[6a]O){2|H<1>,4|C<3>}	O(CC[6a]N[6])	122.1850	0.000	1	122.1850	0.000	1	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CC[6a]O){1|F<1>,1|H<1>,2|C<3>}	O(CC[6a]N[6])	122.3750	0.000	1	121.7635	0.748	2	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CC[6a]O){1|H<1>,3|C<3>}	O(CC[6a]N[6])	121.1520	0.000	1	121.7635	0.748	2	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(CC[6a]N[6])	122.9190	0.000	1	122.3315	0.690	2	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O){2|H<1>,3|C<4>}	O(CC[6a]N[6])	121.7440	0.000	1	122.3315	0.690	2	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6a]O){1|C<3>,3|H<1>}	O(CC[6a]N[6])	122.1170	0.000	1	122.5703	1.038	70	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6a]O){1|C<4>,4|H<1>}	O(CC[6a]N[6])	122.9403	1.005	20	122.5703	1.038	70	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6a]O){1|N<3>,4|H<1>}	O(CC[6a]N[6])	122.4376	0.929	35	122.5703	1.038	70	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6a]O){1|N<4>,4|H<1>}	O(CC[6a]N[6])	122.0500	0.000	1	122.5703	1.038	70	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6a]O){1|O<2>,4|H<1>}	O(CC[6a]N[6])	122.4332	1.258	13	122.5703	1.038	70	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(CC[6a]O){2|C<4>,2|H<1>,3|C<3>}	O(CC[6a]N[6])	122.9870	0.000	1	122.9870	0.000	1	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CC[6a]O){1|C<4>,2|H<1>,4|C<3>}	O(CC[6a]N[6])	122.3040	0.000	1	122.3040	0.000	1	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[6a]O){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	O(CC[6a]N[6])	122.4730	0.000	1	122.8028	0.513	4	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[6a]O){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CC[6a]N[6])	121.9490	0.000	1	122.8028	0.513	4	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[6a]O){2|C<3>,2|C<4>,3|H<1>}	O(CC[6a]N[6])	123.3945	0.037	2	122.8028	0.513	4	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6a]C[6]H)2(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6a]C[6]H)2(CC[6a]O){1|C<4>,3|H<1>,5|C<3>}	O(CC[6a]N[6])	121.5820	0.000	1	121.8688	0.093	4	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6a]C[6]H)2(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6a]C[6]H)2(CC[6a]O){2|C<4>,2|H<1>,5|C<3>}	O(CC[6a]N[6])	121.6460	0.000	1	121.8688	0.093	4	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6a]C[6]H)2(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6a]C[6]H)2(CC[6a]O){2|H<1>,6|C<3>}	O(CC[6a]N[6])	122.1235	0.134	2	121.8688	0.093	4	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]N[6a])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]N[6a])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6a]O){1|C<4>,4|H<1>}	O(CC[6a]N[6])	123.3085	1.537	2	122.8980	1.538	4	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]N[6a])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]N[6a])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6a]O){1|N<3>,4|H<1>}	O(CC[6a]N[6])	122.4875	1.257	2	122.8980	1.538	4	122.5398	0.883	99	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[5]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[5]C[5]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CN[5]O)	O(CN[5]N[6])	C(N[5]C[5]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CN[5]O){2|C<3>,2|H<1>}	O(CN[5]N[6])	126.7220	0.000	1	126.7220	0.000	1	126.1685	0.205	4	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[5]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[5]C[5]S[5])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CN[5]O)	O(CN[5]N[6])	C(N[5]C[5]S[5])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CN[5]O){1|C<4>,4|H<1>}	O(CN[5]N[6])	125.9840	0.320	3	125.9840	0.103	3	126.1685	0.205	4	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[5a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[5a]C[5a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CN[5a]O)	O(CN[5a]N[6])	C(N[5a]C[5a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CN[5a]O){2|C<3>,2|H<1>}	O(CN[5a]N[6])	125.1410	0.000	1	125.1410	0.000	1	125.7550	0.481	5	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[5a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[5a]C[5a]N[5a])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CN[5a]O)	O(CN[5a]N[6])	C(N[5a]C[5a]N[5a])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CN[5a]O){1|O<2>,4|H<1>}	O(CN[5a]N[6])	125.9085	0.696	4	125.9085	0.484	4	125.7550	0.481	5	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCC)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCC)(O)	N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>}	O(CN[6]C)	123.5300	0.000	1	123.1940	0.226	2	121.7775	2.577	40	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCC)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCC)(O)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	O(CN[6]C)	122.8580	0.000	1	123.1940	0.226	2	121.7775	2.577	40	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCH)(O)	N[6](C[6]C[5a,6]C[5a]H)(C[6]C[6]CH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCH)(O)	N[6](C[6]C[5a,6]C[5a]H)(C[6]C[6]CH)(CCO){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	O(CN[6]C)	120.4740	0.000	1	120.4740	0.000	1	121.7775	2.577	40	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCH)(O)	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	O(CN[6]C)	121.1120	0.564	9	121.1998	0.470	24	121.7775	2.577	40	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCH)(O)	N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>}	O(CN[6]C)	121.1034	0.624	8	121.1998	0.470	24	121.7775	2.577	40	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCH)(O)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	O(CN[6]C)	122.0120	0.754	4	121.1998	0.470	24	121.7775	2.577	40	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCH)(O)	N[6](C[6]C[6]HH)2(CCO){3|C<3>}	O(CN[6]C)	120.6377	0.222	3	121.1998	0.470	24	121.7775	2.577	40	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){2|C<4>,2|H<1>,5|C<3>}	O(CN[6]C)	120.5900	0.000	1	120.5900	0.000	1	121.7775	2.577	40	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCH)(O)	N[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCH)(O)	N[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(CCO){3|C<3>,3|H<1>}	O(CN[6]C)	119.6200	0.000	1	119.6200	0.000	1	121.7775	2.577	40	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCN)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCN)(O)	N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>}	O(CN[6]C)	121.9140	0.000	1	121.9140	0.000	1	121.7775	2.577	40	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC[5]H)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC[5]H)(O)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	O(CN[6]C)	120.3980	0.570	2	120.3980	0.325	2	121.7775	2.577	40	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC[6a]C)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]C)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){1|C<4>,3|H<1>,5|C<3>}	O(CN[6]C)	122.1180	0.000	1	122.1180	0.000	1	121.7775	2.577	40	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC[6a]O)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]O)(O)	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	O(CN[6]C)	125.1327	0.995	3	125.1140	0.661	4	121.7775	2.577	40	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC[6a]O)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]O)(O)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	O(CN[6]C)	125.0580	0.000	1	125.1140	0.661	4	121.7775	2.577	40	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CHN)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CHN)(O)	N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>}	O(CN[6]C)	121.9170	0.226	2	121.9170	0.051	2	121.7775	2.577	40	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(COO)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(COO)(O)	N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>}	O(CN[6]C)	126.1130	0.000	1	126.1130	0.000	1	121.7775	2.577	40	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[3x6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[3x6]C[6])(C[6a]C[6a]2)(O)	N[6](C[3x6]C[3x6]C[6,6]C[6])(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[3x6]C[6])(C[6a]C[6a]2)(O)	N[6](C[3x6]C[3x6]C[6,6]C[6])(C[6]C[6]HH)(CC[6a]O){1|C<3>,4|C<4>,5|H<1>}	O(CC[6a]N[6])	125.2045	0.078	2	125.2045	0.006	2	125.2045	0.006	2	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[5,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	N[6](C[5,6]C[3,5,6]C[5,6a]H)(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	N[6](C[5,6]C[3,5,6]C[5,6a]H)(C[6]C[6]HH)(CC[6a]O){1|H<1>,2|C<4>,3|C<3>}	O(CC[6a]N[6])	122.3560	0.000	1	122.3560	0.000	1	122.3528	1.832	5	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[5,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	N[6](C[5,6]C[5,6,6]C[5]H)(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	N[6](C[5,6]C[5,6,6]C[5]H)(C[6]C[6]HH)(CC[6a]O){1|C<3>,3|C<4>,4|H<1>}	O(CC[6a]N[6])	123.9250	0.000	1	123.9250	0.000	1	122.3528	1.832	5	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[5,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CC[6a]O){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	O(CC[6a]N[6])	120.2220	0.000	1	121.8277	2.015	3	122.3528	1.832	5	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[5,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CC[6a]O){1|O<2>,2|C<4>,5|H<1>}	O(CC[6a]N[6])	122.6305	0.402	2	121.8277	2.015	3	122.3528	1.832	5	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(CC[6a]O){1|C<3>,3|C<4>,4|H<1>}	O(CC[6a]N[6])	124.4230	0.000	1	124.4230	0.000	1	122.8662	2.599	5	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]HH)(CC[6a]O){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	O(CC[6a]N[6])	120.4010	0.000	1	120.4010	0.000	1	122.8662	2.599	5	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[6a]O){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	O(CC[6a]N[6])	122.4000	0.000	1	122.6740	0.150	2	122.8662	2.599	5	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[6a]O){2|C<3>,2|C<4>,3|H<1>}	O(CC[6a]N[6])	122.9480	0.000	1	122.6740	0.150	2	122.8662	2.599	5	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6]C[6]3)(C[6]C[6]CH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6]C[6]3)(C[6]C[6]CH)(CC[6a]O){1|C<3>,3|C<4>,7|H<1>}	O(CC[6a]N[6])	124.1590	0.000	1	124.1590	0.000	1	122.8662	2.599	5	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:N-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(NCC)(O)	N[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(CNO)	O(CN[6]N)	C(N[6]C[6]2)(NCC)(O)	N[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(CNO){1|C<3>,1|S<2>,2|H<1>}	O(CN[6]N)	124.4270	0.000	1	124.4270	0.000	1	121.9491	0.989	29	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:N-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(NCC)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CNO)	O(CN[6]N)	C(N[6]C[6]2)(NCC)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CNO){2|C<3>,2|H<1>}	O(CN[6]N)	124.1940	0.000	1	124.1940	0.000	1	121.9491	0.989	29	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:N-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(NCC)(O)	N[6](C[6]C[6]CC)(C[6]C[6]CH)(CNO)	O(CN[6]N)	C(N[6]C[6]2)(NCC)(O)	N[6](C[6]C[6]CC)(C[6]C[6]CH)(CNO){1|C<4>,4|H<1>}	O(CN[6]N)	120.8640	0.000	1	120.8640	0.000	1	121.9491	0.989	29	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:N-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(NCC)(O)	N[6](C[6]C[6]HH)2(CNO)	O(CN[6]N)	C(N[6]C[6]2)(NCC)(O)	N[6](C[6]C[6]HH)2(CNO){1|N<4>,4|H<1>}	O(CN[6]N)	120.7825	0.357	2	120.7825	0.128	2	121.9491	0.989	29	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:N-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(NCH)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CNO)	O(CN[6]N)	C(N[6]C[6]2)(NCH)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CNO){2|C<3>,2|H<1>}	O(CN[6]N)	121.4905	0.021	2	121.4905	0.000	2	121.9491	0.989	29	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:N-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(NCH)(O)	N[6](C[6]C[6]HH)2(CNO)	O(CN[6]N)	C(N[6]C[6]2)(NCH)(O)	N[6](C[6]C[6]HH)2(CNO){1|N<3>,4|H<1>}	O(CN[6]N)	120.6240	0.000	1	121.5070	2.334	3	121.9491	0.989	29	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:N-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(NCH)(O)	N[6](C[6]C[6]HH)2(CNO)	O(CN[6]N)	C(N[6]C[6]2)(NCH)(O)	N[6](C[6]C[6]HH)2(CNO){1|O<2>,4|H<1>}	O(CN[6]N)	121.9485	1.870	2	121.5070	2.334	3	121.9491	0.989	29	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:N-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(NC[6a]H)(O)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CNO)	O(CN[6]N)	C(N[6]C[6]2)(NC[6a]H)(O)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CNO){2|C<3>,2|H<1>}	O(CN[6]N)	121.1180	0.000	1	121.1180	0.000	1	121.9491	0.989	29	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:N-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(NC[6a]H)(O)	N[6](C[6]C[6]HH)2(CNO)	O(CN[6]N)	C(N[6]C[6]2)(NC[6a]H)(O)	N[6](C[6]C[6]HH)2(CNO){1|C<4>,4|H<1>}	O(CN[6]N)	122.1942	0.624	4	121.9301	0.263	16	121.9491	0.989	29	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:N-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(NC[6a]H)(O)	N[6](C[6]C[6]HH)2(CNO)	O(CN[6]N)	C(N[6]C[6]2)(NC[6a]H)(O)	N[6](C[6]C[6]HH)2(CNO){1|N<3>,4|H<1>}	O(CN[6]N)	122.1414	0.190	5	121.9301	0.263	16	121.9491	0.989	29	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:N-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(NC[6a]H)(O)	N[6](C[6]C[6]HH)2(CNO)	O(CN[6]N)	C(N[6]C[6]2)(NC[6a]H)(O)	N[6](C[6]C[6]HH)2(CNO){1|O<2>,4|H<1>}	O(CN[6]N)	121.8566	0.268	5	121.9301	0.263	16	121.9491	0.989	29	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:N-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(NC[6a]H)(O)	N[6](C[6]C[6]HH)2(CNO)	O(CN[6]N)	C(N[6]C[6]2)(NC[6a]H)(O)	N[6](C[6]C[6]HH)2(CNO){3|C<3>}	O(CN[6]N)	121.0570	0.532	2	121.9301	0.263	16	121.9491	0.989	29	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:N-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(NC[6a]H)(O)	N[6](C[6]C[6a]C[6]H)2(CNO)	O(CN[6]N)	C(N[6]C[6]2)(NC[6a]H)(O)	N[6](C[6]C[6a]C[6]H)2(CNO){2|C<4>,2|H<1>,5|C<3>}	O(CN[6]N)	122.9010	0.000	1	122.9010	0.000	1	121.9491	0.989	29	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:N-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(NHP)(O)	N[6](C[6]C[6]HH)2(CNO)	O(CN[6]N)	C(N[6]C[6]2)(NHP)(O)	N[6](C[6]C[6]HH)2(CNO){1|C<4>,4|H<1>}	O(CN[6]N)	123.0730	0.000	1	123.0730	0.000	1	121.9491	0.989	29	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CN[6]O)	O(CN[6]2)	C(N[6]C[6,6a]C[6])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CN[6]O){1|O<2>,4|H<1>}	O(CN[6]2)	125.1940	0.000	1	125.1940	0.000	1	124.9057	0.144	3	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]N[6])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CN[6]O)	O(CN[6]2)	C(N[6]C[6]N[6])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CN[6]O){1|O<2>,4|H<1>}	O(CN[6]2)	124.7615	0.404	2	124.7615	0.163	2	124.9057	0.144	3	122.5332	2.074	215	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:2:3:	3:	N[6]-3:C-4:O-1:	N[6]-3:N[6]-2:C-3:	C-3:	C(N[6]N[6]2)(CH3)(O)	N[6](N[6]N[6]C)(N[6]C[6])(CCO)	O(CN[6]C)	C(N[6]N[6]2)(CH3)(O)	N[6](N[6]N[6]C)(N[6]C[6])(CCO){1|C<4>,2|C<3>}	O(CN[6]C)	121.2390	0.000	1	121.2390	0.000	1	121.2390	0.000	1	121.2390	0.000	1	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:3:3:	3:	N[6]-3:C-4:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C-3:	C(N[6]C[6,6a]2)(CC[6a]HO)(O)	N[6](C[6,6a]C[6,6a]C[6a])2(CCO)	O(CN[6]C)	C(N[6]C[6,6a]2)(CC[6a]HO)(O)	N[6](C[6,6a]C[6,6a]C[6a])2(CCO){1|H<1>,1|N<2>,1|O<2>,4|C<3>}	O(CN[6]C)	122.2390	0.000	1	122.2390	0.000	1	121.1910	1.231	4	120.7000	1.454	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:3:3:	3:	N[6]-3:C-4:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C-3:	C(N[6]C[6,6a]2)(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])2(CCO)	O(CN[6]C)	C(N[6]C[6,6a]2)(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])2(CCO){1|S<2>,2|H<1>,4|C<3>}	O(CN[6]C)	120.9050	0.000	1	120.3305	0.660	2	121.1910	1.231	4	120.7000	1.454	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:3:3:	3:	N[6]-3:C-4:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C-3:	C(N[6]C[6,6a]2)(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])2(CCO)	O(CN[6]C)	C(N[6]C[6,6a]2)(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])2(CCO){1|S<4>,2|H<1>,4|C<3>}	O(CN[6]C)	119.7560	0.000	1	120.3305	0.660	2	121.1910	1.231	4	120.7000	1.454	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:3:3:	3:	N[6]-3:C-4:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C-3:	C(N[6]C[6,6a]2)(CN[5]HH)(O)	N[6](C[6,6a]C[6,6a]C[6a])2(CCO)	O(CN[6]C)	C(N[6]C[6,6a]2)(CN[5]HH)(O)	N[6](C[6,6a]C[6,6a]C[6a])2(CCO){1|O<2>,2|H<1>,4|C<3>}	O(CN[6]C)	121.8640	0.000	1	121.8640	0.000	1	121.1910	1.231	4	120.7000	1.454	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(CC3)(O)	N[6](C[6]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC3)(O)	N[6](C[6]C[6]H)2(CCO){1|H<1>,2|C<4>}	O(CN[6]C)	118.9080	0.000	1	118.9080	0.000	1	120.4538	0.851	13	120.7000	1.454	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]C)(C[6]C[6]H)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]C)(C[6]C[6]H)(CCO){1|C<4>,1|H<1>,1|N<3>}	O(CN[6]C)	121.2710	0.584	6	121.2710	0.341	6	120.4538	0.851	13	120.7000	1.454	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]H)2(CCO){1|N<3>,2|H<1>}	O(CN[6]C)	119.8943	0.217	6	119.8943	0.047	6	120.4538	0.851	13	120.7000	1.454	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(N[6]C[6]N[6])(CC3)(O)	N[6](C[6]O[6]O)(N[6]C[6]C)(CCO)	O(CN[6]C)	C(N[6]C[6]N[6])(CC3)(O)	N[6](C[6]O[6]O)(N[6]C[6]C)(CCO){1|H<1>,2|C<4>}	O(CN[6]C)	118.1340	0.000	1	118.1340	0.000	1	121.0088	4.344	4	120.7000	1.454	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(N[6]C[6]N[6])(CCHH)(O)	N[6](C[6]O[6]O)(N[6]C[6]C)(CCO)	O(CN[6]C)	C(N[6]C[6]N[6])(CCHH)(O)	N[6](C[6]O[6]O)(N[6]C[6]C)(CCO){1|H<1>,2|C<4>}	O(CN[6]C)	121.4725	0.739	2	121.4725	0.546	2	121.0088	4.344	4	120.7000	1.454	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(N[6]C[6]N[6])(CClHH)(O)	N[6](C[6]O[6]O)(N[6]C[6]C)(CCO)	O(CN[6]C)	C(N[6]C[6]N[6])(CClHH)(O)	N[6](C[6]O[6]O)(N[6]C[6]C)(CCO){1|C<3>,1|C<4>,1|H<1>}	O(CN[6]C)	122.9560	0.000	1	122.9560	0.000	1	121.0088	4.344	4	120.7000	1.454	21	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:	C(N[6]C[5,6]C[6])(CCHH)(O)	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[5,6]C[6])(CCHH)(O)	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]HH)(CCO){3|C<4>,4|H<1>}	O(CN[6]C)	120.8760	0.000	1	120.8760	0.000	1	120.8760	0.000	1	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(CH3)(O)	N[6](C[6,6]C[5,5,6,6]C[6])(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6,6]C[6])(CH3)(O)	N[6](C[6,6]C[5,5,6,6]C[6])(C[6]C[6]HH)(CCO){3|H<1>,4|C<4>}	O(CN[6]C)	120.1580	0.027	2	120.1580	0.001	2	121.0293	2.278	3	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(CH3)(O)	N[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6,6]C[6])(CH3)(O)	N[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CCO){3|C<4>,4|H<1>}	O(CN[6]C)	122.7720	0.000	1	122.7720	0.000	1	121.0293	2.278	3	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6a]-3:C[6,6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6,6])(CClHH)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]3)(CCO)	O(CN[6]C)	C(N[6]C[6,6a]C[6,6])(CClHH)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]3)(CCO){2|C<3>,3|C<4>,7|H<1>}	O(CN[6]C)	124.0340	0.000	1	124.0340	0.000	1	122.1320	2.747	3	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6a]-3:C[6,6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6,6])(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CCO)	O(CN[6]C)	C(N[6]C[6,6a]C[6,6])(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CCO){1|C<4>,1|N<2>,1|O<1>,2|H<1>,2|N<3>,2|O<2>}	O(CN[6]C)	121.1810	0.260	2	121.1810	0.068	2	122.1320	2.747	3	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(CC[6a]CH)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCO)	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CC[6a]CH)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCO){1|O<2>,2|C<3>,3|H<1>}	O(CN[6]C)	122.6390	0.000	1	122.6390	0.000	1	121.1970	2.793	18	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(CCl2H)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CCl2H)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO){1|O<2>,2|C<3>,3|H<1>}	O(CN[6]C)	123.9340	0.000	1	123.9340	0.000	1	121.1970	2.793	18	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(CF3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]CH)(CCO)	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CF3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]CH)(CCO){1|H<1>,1|N<3>,3|C<3>}	O(CN[6]C)	125.4320	0.000	1	125.4320	0.000	1	121.1970	2.793	18	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(CF3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(CCO)	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CF3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(CCO){1|C<4>,2|H<1>,5|C<3>}	O(CN[6]C)	122.7750	0.000	1	122.7750	0.000	1	121.1970	2.793	18	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]HH)(CCO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CN[6]C)	120.5740	0.000	1	120.5740	0.000	1	121.1970	2.793	18	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(CCO)	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(CCO){2|C<3>,2|C<4>,2|H<1>}	O(CN[6]C)	119.8800	0.000	1	119.8800	0.000	1	121.1970	2.793	18	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(CCO)	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(CCO){2|C<4>,2|H<1>,4|C<3>}	O(CN[6]C)	121.1810	0.000	1	121.1810	0.000	1	121.1970	2.793	18	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]C[5]H)(CCO)	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]C[5]H)(CCO){1|O<2>,2|H<1>,5|C<3>}	O(CN[6]C)	120.4660	0.000	1	120.4660	0.000	1	121.1970	2.793	18	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CCO)	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CCO){1|C<4>,2|C<3>,3|H<1>}	O(CN[6]C)	119.9330	0.000	1	119.9330	0.000	1	121.1970	2.793	18	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCO)	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCO){1|C<4>,2|H<1>,5|C<3>}	O(CN[6]C)	119.8300	0.000	1	120.1060	0.461	5	121.1970	2.793	18	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCO)	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCO){1|S<2>,3|H<1>,4|C<3>}	O(CN[6]C)	120.6855	0.838	2	120.1060	0.461	5	121.1970	2.793	18	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCO)	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCO){2|H<1>,5|C<3>}	O(CN[6]C)	119.7070	0.000	1	120.1060	0.461	5	121.1970	2.793	18	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCO)	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CH3)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCO){3|H<1>,5|C<3>}	O(CN[6]C)	119.6220	0.000	1	120.1060	0.461	5	121.1970	2.793	18	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(CHHN)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CHHN)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(CN[6]C)	122.0220	0.000	1	122.0220	0.000	1	121.1970	2.793	18	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(CHHS)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CHHS)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(CN[6]C)	119.0850	0.000	1	119.0850	0.000	1	121.1970	2.793	18	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(CN[6]CC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(CCO)	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CN[6]CC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(CCO){1|H<1>,4|C<3>}	O(CN[6]C)	121.7060	0.000	1	121.7060	0.000	1	121.1970	2.793	18	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(CN[6]CH)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6,6a]C[6])(CN[6]CH)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO){1|C<4>,2|C<3>,3|H<1>}	O(CN[6]C)	121.3890	0.000	1	121.3890	0.000	1	121.1970	2.793	18	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[5a,6]C)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[5a,6]C)(C[6]C[6]HH)(CCO){1|C<3>,1|N<3>,2|H<1>}	O(CN[6]C)	120.0870	0.000	1	120.0870	0.000	1	119.7690	0.156	4	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6a]C[6])(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6a]C[6])(C[6]C[6]HH)(CCO){1|C<4>,1|S<4>,3|C<3>}	O(CN[6]C)	119.4300	0.091	2	119.4300	0.008	2	119.7690	0.156	4	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CHHN)(O)	N[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CHHN)(O)	N[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCO){2|C<3>,2|H<1>}	O(CN[6]C)	120.1290	0.000	1	120.1290	0.000	1	119.7690	0.156	4	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C[5]-4:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(C[5]C[5]N[5]H)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CC[5]O)	O(CC[5]N[6])	C(N[6]C[6,6a]C[6])(C[5]C[5]N[5]H)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CC[5]O){1|C<4>,2|C<3>,3|H<1>}	O(CC[5]N[6])	122.2105	0.650	2	122.2105	0.422	2	122.2105	0.422	2	121.1420	2.378	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:2:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:N[6]-2:C-3:	C-3:	C(N[6]C[6]N[6])(CCHH)(O)	N[6](C[6]C[6]2H)(N[6]C[6])(CCO)	O(CN[6]C)	C(N[6]C[6]N[6])(CCHH)(O)	N[6](C[6]C[6]2H)(N[6]C[6])(CCO){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|S<2>}	O(CN[6]C)	117.9000	0.000	1	117.9000	0.000	1	119.1787	0.455	7	119.3398	0.451	9	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:2:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:N[6]-2:C-3:	C-3:	C(N[6]C[6]N[6])(CCHH)(O)	N[6](C[6]N[6]CH)(N[6]C[6])(CCO)	O(CN[6]C)	C(N[6]C[6]N[6])(CCHH)(O)	N[6](C[6]N[6]CH)(N[6]C[6])(CCO){1|C<3>,1|N<2>}	O(CN[6]C)	119.1500	0.000	1	119.1500	0.000	1	119.1787	0.455	7	119.3398	0.451	9	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:2:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:N[6]-2:C-3:	C-3:	C(N[6]C[6]N[6])(CH3)(O)	N[6](C[6]C[5,6]HO)(N[6]C[5,6])(CCO)	O(CN[6]C)	C(N[6]C[6]N[6])(CH3)(O)	N[6](C[6]C[5,6]HO)(N[6]C[5,6])(CCO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(CN[6]C)	120.0080	0.000	1	120.0080	0.000	1	119.1787	0.455	7	119.3398	0.451	9	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:2:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:N[6]-2:C-3:	C-3:	C(N[6]C[6]N[6])(CH3)(O)	N[6](C[6]C[6,6a]C[5]H)(N[6]C[6])(CCO)	O(CN[6]C)	C(N[6]C[6]N[6])(CH3)(O)	N[6](C[6]C[6,6a]C[5]H)(N[6]C[6])(CCO){1|O<2>,2|H<1>,3|C<3>}	O(CN[6]C)	119.5820	0.000	1	119.5820	0.000	1	119.1787	0.455	7	119.3398	0.451	9	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:2:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:N[6]-2:C-3:	C-3:	C(N[6]C[6]N[6])(CH3)(O)	N[6](C[6]C[6a]C[6]H)(N[6]C[6])(CCO)	O(CN[6]C)	C(N[6]C[6]N[6])(CH3)(O)	N[6](C[6]C[6a]C[6]H)(N[6]C[6])(CCO){1|C<4>,2|H<1>,3|C<3>}	O(CN[6]C)	118.8540	0.000	1	118.8540	0.000	1	119.1787	0.455	7	119.3398	0.451	9	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:2:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:N[6]-2:C-3:	C-3:	C(N[6]C[6]N[6])(CH3)(O)	N[6](C[6]C[6a]N[6]H)(N[6]C[6])(CCO)	O(CN[6]C)	C(N[6]C[6]N[6])(CH3)(O)	N[6](C[6]C[6a]N[6]H)(N[6]C[6])(CCO){2|C<4>,3|C<3>}	O(CN[6]C)	119.5450	0.000	1	119.5450	0.000	1	119.1787	0.455	7	119.3398	0.451	9	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:2:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:N[6]-2:C-3:	C-3:	C(N[6]C[6]N[6])(CH3)(O)	N[6](C[6]N[6]CH)(N[6]C[6])(CCO)	O(CN[6]C)	C(N[6]C[6]N[6])(CH3)(O)	N[6](C[6]N[6]CH)(N[6]C[6])(CCO){1|C<3>,1|N<2>}	O(CN[6]C)	119.2120	0.000	1	119.2120	0.000	1	119.1787	0.455	7	119.3398	0.451	9	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:2:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:O[6]-2:C-3:	C-3:	C(N[6]C[6]O[6])(CC[6a]HH)(O)	N[6](C[6]N[6,6]HH)(O[6]C[6,6])(CCO)	O(CN[6]C)	C(N[6]C[6]O[6])(CC[6a]HH)(O)	N[6](C[6]N[6,6]HH)(O[6]C[6,6])(CCO){1|C<3>,1|H<1>,2|C<4>}	O(CN[6]C)	119.7220	0.000	1	119.7220	0.000	1	119.9035	0.066	2	119.3398	0.451	9	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:2:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:O[6]-2:C-3:	C-3:	C(N[6]C[6]O[6])(CH3)(O)	N[6](C[6]C[6]HO)(O[6]C[6])(CCO)	O(CN[6]C)	C(N[6]C[6]O[6])(CH3)(O)	N[6](C[6]C[6]HO)(O[6]C[6])(CCO){2|C<3>,2|C<4>}	O(CN[6]C)	120.0850	0.000	1	120.0850	0.000	1	119.9035	0.066	2	119.3398	0.451	9	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[4,6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[4,6]C[6])(CH3)(O)	N[6](C[4,6]C[4,6]2H)(C[6]C[6]H)(CCO)	O(CN[6]C)	C(N[6]C[4,6]C[6])(CH3)(O)	N[6](C[4,6]C[4,6]2H)(C[6]C[6]H)(CCO){1|C<4>,2|N<3>,3|H<1>}	O(CN[6]C)	120.5431	1.225	8	120.5431	1.500	8	120.5431	1.500	8	120.1144	2.086	40	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6,6]C[6])(CBrCH)(O)	N[6](C[6,6]C[6]2O[6])(C[6]C[6,6a]O)(CCO)	O(CN[6]C)	C(N[6]C[6,6]C[6])(CBrCH)(O)	N[6](C[6,6]C[6]2O[6])(C[6]C[6,6a]O)(CCO){2|C<3>,2|C<4>,4|H<1>}	O(CN[6]C)	123.0240	0.000	1	122.2280	1.267	2	120.7110	3.912	5	120.1144	2.086	40	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6,6]C[6])(CBrCH)(O)	N[6](C[6,6]C[6]2O[6])(C[6]C[6,6a]O)(CCO)	O(CN[6]C)	C(N[6]C[6,6]C[6])(CBrCH)(O)	N[6](C[6,6]C[6]2O[6])(C[6]C[6,6a]O)(CCO){2|C<3>,3|C<4>,3|H<1>}	O(CN[6]C)	121.4320	0.000	1	122.2280	1.267	2	120.7110	3.912	5	120.1144	2.086	40	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6,6]C[6])(CCCH)(O)	N[6](C[6,6]C[6]2O[6])(C[6]C[6,6a]O)(CCO)	O(CN[6]C)	C(N[6]C[6,6]C[6])(CCCH)(O)	N[6](C[6,6]C[6]2O[6])(C[6]C[6,6a]O)(CCO){2|C<3>,2|C<4>,4|H<1>}	O(CN[6]C)	120.7400	0.464	2	120.7400	0.215	2	120.7110	3.912	5	120.1144	2.086	40	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6,6]C[6])(CH3)(O)	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]N[6]S)(CCO)	O(CN[6]C)	C(N[6]C[6,6]C[6])(CH3)(O)	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]N[6]S)(CCO){1|C<4>,2|H<1>,3|C<3>}	O(CN[6]C)	117.6190	0.000	1	117.6190	0.000	1	120.7110	3.912	5	120.1144	2.086	40	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(CCCH)(O)	N[6](C[6]C[6]CH)(C[6]O[6]O)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCCH)(O)	N[6](C[6]C[6]CH)(C[6]O[6]O)(CCO){1|C<4>,2|H<1>}	O(CN[6]C)	118.2180	0.354	3	118.2180	0.125	3	119.8418	2.028	25	120.1144	2.086	40	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[5,6]C[6a]H)(C[6]C[6a]C[6])(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[5,6]C[6a]H)(C[6]C[6a]C[6])(CCO){1|C<4>,1|H<1>,5|C<3>}	O(CN[6]C)	120.7410	0.000	1	120.7410	0.000	1	119.8418	2.028	25	120.1144	2.086	40	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6]HH)(C[6]C[6]O)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6]HH)(C[6]C[6]O)(CCO){1|C<3>,2|H<1>,2|O<2>}	O(CN[6]C)	119.0600	0.206	2	119.0600	0.043	2	119.8418	2.028	25	120.1144	2.086	40	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]H)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]H)(CCO){3|C<3>}	O(CN[6]C)	121.8145	0.298	2	121.8145	0.089	2	119.8418	2.028	25	120.1144	2.086	40	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6a]C[5]H)(C[6]C[6]H)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6a]C[5]H)(C[6]C[6]H)(CCO){1|N<3>,2|H<1>,3|C<3>}	O(CN[6]C)	119.6990	0.000	1	119.6990	0.000	1	119.8418	2.028	25	120.1144	2.086	40	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6a]C[5]H)(C[6]N[6]H)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6a]C[5]H)(C[6]N[6]H)(CCO){1|H<1>,1|N<3>,3|C<3>}	O(CN[6]C)	120.0310	0.000	1	120.0310	0.000	1	119.8418	2.028	25	120.1144	2.086	40	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6a]C[6]H)(C[6]C[6]H)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6a]C[6]H)(C[6]C[6]H)(CCO){1|N<3>,2|H<1>,3|C<3>}	O(CN[6]C)	121.1900	0.000	1	121.1900	0.000	1	119.8418	2.028	25	120.1144	2.086	40	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]C[6])(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]C[6])(CCO){1|H<1>,6|C<3>}	O(CN[6]C)	120.7250	0.000	1	120.7250	0.000	1	119.8418	2.028	25	120.1144	2.086	40	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6a]C[6])(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6a]C[6])(CCO){1|H<1>,4|C<3>}	O(CN[6]C)	120.4550	0.000	1	120.6670	0.090	2	119.8418	2.028	25	120.1144	2.086	40	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6a]C[6])(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6a]C[6])(CCO){5|C<3>}	O(CN[6]C)	120.8790	0.000	1	120.6670	0.090	2	119.8418	2.028	25	120.1144	2.086	40	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]CH)(C[6]C[6]H)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]CH)(C[6]C[6]H)(CCO){1|C<4>,1|N<3>,1|O<1>}	O(CN[6]C)	121.0710	0.000	1	120.7438	1.134	6	119.8418	2.028	25	120.1144	2.086	40	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]CH)(C[6]C[6]H)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]CH)(C[6]C[6]H)(CCO){1|C<4>,1|W<7>,2|H<1>}	O(CN[6]C)	120.6784	1.177	5	120.7438	1.134	6	119.8418	2.028	25	120.1144	2.086	40	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCO){1|C<3>,1|N<3>,1|O<1>}	O(CN[6]C)	117.8225	0.329	2	117.8225	0.108	2	119.8418	2.028	25	120.1144	2.086	40	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6])(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6])(CCO){2|H<1>,5|C<3>}	O(CN[6]C)	119.9980	0.000	1	119.9980	0.000	1	119.8418	2.028	25	120.1144	2.086	40	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(CCO){1|H<1>,4|C<3>}	O(CN[6]C)	118.1630	0.000	1	118.1630	0.000	1	119.8418	2.028	25	120.1144	2.086	40	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(CCO){1|H<1>,4|C<3>}	O(CN[6]C)	117.6520	0.000	1	117.6520	0.000	1	119.8418	2.028	25	120.1144	2.086	40	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:N[6]-3:C-3:	C-3:	C(N[6]C[6]N[6])(CH3)(O)	N[6](C[6]C[5,6]HH)(N[6]C[6]H)(CCO)	O(CN[6]C)	C(N[6]C[6]N[6])(CH3)(O)	N[6](C[6]C[5,6]HH)(N[6]C[6]H)(CCO){1|O<2>,2|C<4>,2|H<1>}	O(CN[6]C)	121.1330	0.000	1	121.1330	0.000	1	120.3155	1.337	2	120.1144	2.086	40	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:N[6]-3:C-3:	C-3:	C(N[6]C[6]N[6])(CH3)(O)	N[6](C[6]C[6,6a]CH)(N[6]C[6a]C[6])(CCO)	O(CN[6]C)	C(N[6]C[6]N[6])(CH3)(O)	N[6](C[6]C[6,6a]CH)(N[6]C[6a]C[6])(CCO){1|O<1>,4|C<3>}	O(CN[6]C)	119.4980	0.000	1	119.4980	0.000	1	120.3155	1.337	2	120.1144	2.086	40	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[5,5,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,5,6]C[6])(CH3)(O)	N[6](C[5,5,6]C[5,5,3x6]C[5,5,6]H)(C[6]C[6,6]HH)(CCO)	O(CN[6]C)	C(N[6]C[5,5,6]C[6])(CH3)(O)	N[6](C[5,5,6]C[5,5,3x6]C[5,5,6]H)(C[6]C[6,6]HH)(CCO){1|H<1>,7|C<4>}	O(CN[6]C)	120.7505	0.566	2	120.7505	0.321	2	120.7505	0.321	2	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[5,6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,6,6]C[6])(CH3)(O)	N[6](C[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[5,6,6]C[6])(CH3)(O)	N[6](C[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]HH)(CCO){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	O(CN[6]C)	120.5730	0.000	2	120.5730	0.000	2	120.5730	0.000	2	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[5,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,6]C[6])(CCl2H)(O)	N[6](C[5,6]N[5,6]C[5]C)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[5,6]C[6])(CCl2H)(O)	N[6](C[5,6]N[5,6]C[5]C)(C[6]C[6]HH)(CCO){1|C<3>,2|C<4>,4|H<1>}	O(CN[6]C)	124.1280	0.000	1	124.1280	0.000	1	123.0378	4.533	5	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[5,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,6]C[6])(CF3)(O)	N[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[5,6]C[6])(CF3)(O)	N[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(CCO){2|O<2>,3|C<4>,6|H<1>}	O(CN[6]C)	125.6350	0.000	1	125.6350	0.000	1	123.0378	4.533	5	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[5,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,6]C[6])(CH3)(O)	N[6](C[5,6]C[5]2C[6])(C[6]C[5a,6]HH)(CCO)	O(CN[6]C)	C(N[6]C[5,6]C[6])(CH3)(O)	N[6](C[5,6]C[5]2C[6])(C[6]C[5a,6]HH)(CCO){1|C<3>,1|C<4>,1|O<1>,2|N<3>,3|H<1>}	O(CN[6]C)	121.3920	0.000	1	121.3920	0.000	1	123.0378	4.533	5	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[5,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,6]C[6])(CH3)(O)	N[6](C[5,6]C[5]2C[6])(C[6]C[6,6a]HH)(CCO)	O(CN[6]C)	C(N[6]C[5,6]C[6])(CH3)(O)	N[6](C[5,6]C[5]2C[6])(C[6]C[6,6a]HH)(CCO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	O(CN[6]C)	120.3730	0.000	1	120.3730	0.000	1	123.0378	4.533	5	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[5,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,6]C[6])(CH3)(O)	N[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[5,6]C[6])(CH3)(O)	N[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]HH)(CCO){4|H<1>,5|C<4>}	O(CN[6]C)	123.6610	0.000	1	123.6610	0.000	1	123.0378	4.533	5	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(CC[6a]HH)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6,6]C[6])(CC[6a]HH)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCO){1|C<4>,2|N<3>,5|H<1>}	O(CN[6]C)	122.7030	0.000	1	121.7760	1.719	2	123.2016	3.787	5	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(CC[6a]HH)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6,6]C[6])(CC[6a]HH)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCO){1|N<3>,1|O<2>,2|C<4>,4|H<1>}	O(CN[6]C)	120.8490	0.000	1	121.7760	1.719	2	123.2016	3.787	5	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(CF3)(O)	N[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6,6]C[6])(CF3)(O)	N[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[6]HH)(CCO){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	O(CN[6]C)	125.2430	0.000	1	125.2430	0.000	1	123.2016	3.787	5	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(CF3)(O)	N[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6,6]C[6])(CF3)(O)	N[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6]HH)(CCO){3|C<3>,4|H<1>}	O(CN[6]C)	125.1670	0.000	1	125.1670	0.000	1	123.2016	3.787	5	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(CH3)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6,6]C[6])(CH3)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCO){3|C<4>,5|H<1>}	O(CN[6]C)	122.0460	0.000	1	122.0460	0.000	1	123.2016	3.787	5	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6,6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(CH3)(O)	N[6](C[6]C[6,6a]HH)(C[6,6]C[6]3)(CCO)	O(CN[6]C)	C(N[6]C[6,6]C[6])(CH3)(O)	N[6](C[6]C[6,6a]HH)(C[6,6]C[6]3)(CCO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	O(CN[6]C)	120.9690	0.000	1	120.9690	0.000	1	120.9690	0.000	1	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CB[5]CH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CB[5]CH)(O)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	O(CN[6]C)	121.2870	0.000	1	121.2870	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CBrHH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CBrHH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){1|C<4>,3|H<1>,5|C<3>}	O(CN[6]C)	122.0700	0.000	1	122.3535	0.161	2	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CBrHH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CBrHH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){2|C<4>,2|H<1>,5|C<3>}	O(CN[6]C)	122.6370	0.000	1	122.3535	0.161	2	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCCH)(O)	N[6](C[6]C[6,6a]CC)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCCH)(O)	N[6](C[6]C[6,6a]CC)(C[6]C[6]HH)(CCO){2|C<3>,2|H<1>}	O(CN[6]C)	121.2000	0.505	2	121.2000	0.255	2	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCCH)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCCH)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CCO){2|C<3>,2|H<1>}	O(CN[6]C)	120.1520	0.245	2	120.1520	0.060	2	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCCH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCCH)(O)	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	O(CN[6]C)	120.9990	0.000	1	121.2862	0.290	5	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCCH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCCH)(O)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	O(CN[6]C)	121.3580	0.593	4	121.2862	0.290	5	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCFF)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCFF)(O)	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	O(CN[6]C)	123.7237	0.591	4	123.7237	0.350	4	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCFH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCFH)(O)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	O(CN[6]C)	122.6140	0.000	1	122.6140	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(CCO){1|C<3>,1|S<2>,2|H<1>}	O(CN[6]C)	121.5660	0.000	1	121.5660	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	O(CN[6]C)	122.0020	0.167	2	122.0020	0.028	2	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CCO){2|C<3>,2|H<1>}	O(CN[6]C)	121.0075	0.151	2	121.0075	0.023	2	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[6]HH)(C[6]N[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[6]HH)(C[6]N[6]HH)(CCO){1|C<3>,1|C<4>,2|O<2>}	O(CN[6]C)	120.7335	0.125	2	120.7335	0.016	2	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[6]HH)2(CCO){1|C<4>,1|N<3>,3|H<1>}	O(CN[6]C)	123.0805	0.993	2	122.1565	0.750	13	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	O(CN[6]C)	122.4838	1.071	4	122.1565	0.750	13	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>}	O(CN[6]C)	122.1160	0.253	2	122.1565	0.750	13	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	O(CN[6]C)	121.4700	0.465	3	122.1565	0.750	13	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[6]HH)2(CCO){3|C<3>}	O(CN[6]C)	121.6485	0.071	2	122.1565	0.750	13	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(CCO){2|C<3>,2|C<4>,3|H<1>}	O(CN[6]C)	122.2130	0.000	1	122.2130	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCHN)(O)	N[6](C[6]C[6,6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCHN)(O)	N[6](C[6]C[6,6]HH)2(CCO){2|H<1>,3|C<4>}	O(CN[6]C)	121.7450	0.000	1	121.7450	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCHN)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCHN)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CCO){2|C<3>,2|H<1>}	O(CN[6]C)	122.8050	0.000	1	122.8050	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCHN)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCHN)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|C<4>,4|H<1>}	O(CN[6]C)	122.6150	0.000	1	122.6150	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCHN)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCHN)(O)	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	O(CN[6]C)	122.1810	0.000	1	122.2515	0.010	2	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCHN)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCHN)(O)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	O(CN[6]C)	122.3220	0.000	1	122.2515	0.010	2	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC[5a]HH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC[5a]HH)(O)	N[6](C[6]C[6]HH)2(CCO){1|H<1>,1|O<2>,3|C<4>}	O(CN[6]C)	122.0590	0.000	1	122.0097	0.094	3	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC[5a]HH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC[5a]HH)(O)	N[6](C[6]C[6]HH)2(CCO){2|C<3>,3|H<1>}	O(CN[6]C)	121.9850	0.429	2	122.0097	0.094	3	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC[5a]HS)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC[5a]HS)(O)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	O(CN[6]C)	122.0150	0.000	1	122.0150	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC[6]HH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC[6]HH)(O)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	O(CN[6]C)	121.0055	0.344	2	121.0055	0.119	2	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC[6a]2H)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]2H)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){4|H<1>,5|C<3>}	O(CN[6]C)	121.0510	0.000	1	121.0510	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC[6a]CH)(O)	N[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]CH)(O)	N[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(CCO){2|H<1>,3|C<4>}	O(CN[6]C)	122.2630	0.000	1	122.2630	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC[6a]CH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]CH)(O)	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	O(CN[6]C)	121.7265	0.022	2	122.0544	0.619	7	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC[6a]CH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]CH)(O)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	O(CN[6]C)	122.1856	0.924	5	122.0544	0.619	7	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC[6a]CO)(O)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]CO)(O)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO){1|C<3>,1|C<4>,3|H<1>}	O(CN[6]C)	123.0400	0.000	1	123.0400	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC[6a]CO)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]CO)(O)	N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>}	O(CN[6]C)	122.4090	0.000	1	122.4090	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC[6a]FF)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]FF)(O)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	O(CN[6]C)	123.5270	0.000	1	123.5270	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC[6a]HH)(O)	N[6](C[6]C[6,6]C[6a]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]HH)(O)	N[6](C[6]C[6,6]C[6a]H)2(CCO){2|H<1>,3|C<4>,4|C<3>}	O(CN[6]C)	121.9540	0.000	1	121.9540	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC[6a]HH)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]HH)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|C<4>,4|H<1>}	O(CN[6]C)	121.5160	0.206	4	121.5160	0.043	4	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC[6a]HH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]HH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){2|C<4>,2|H<1>,5|C<3>}	O(CN[6]C)	121.6030	0.010	2	121.6030	0.000	2	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC[6a]HN)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]HN)(O)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	O(CN[6]C)	122.7380	0.000	1	122.7380	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCl2C)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCl2C)(O)	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	O(CN[6]C)	123.9280	0.000	1	123.9280	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCl2H)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCl2H)(O)	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	O(CN[6]C)	123.5340	0.000	1	123.5340	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCl2H)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCl2H)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){1|C<4>,3|H<1>,5|C<3>}	O(CN[6]C)	123.8978	0.725	4	123.7786	0.396	8	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCl2H)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCl2H)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){2|C<4>,2|H<1>,5|C<3>}	O(CN[6]C)	123.6595	0.601	4	123.7786	0.396	8	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CClHH)(O)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CClHH)(O)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CCO){2|C<3>,2|H<1>}	O(CN[6]C)	123.0440	0.000	1	123.0440	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CClHH)(O)	N[6](C[6]C[6,6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CClHH)(O)	N[6](C[6]C[6,6]HH)2(CCO){2|H<1>,3|C<4>}	O(CN[6]C)	122.8435	0.036	2	122.8435	0.001	2	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CClHH)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CClHH)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CCO){2|C<3>,2|H<1>}	O(CN[6]C)	122.9850	0.262	3	122.9850	0.069	3	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CClHH)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CClHH)(O)	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CCO){2|C<3>,2|H<1>}	O(CN[6]C)	121.6590	0.000	1	121.6590	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CClHH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CClHH)(O)	N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>}	O(CN[6]C)	122.8492	0.385	5	122.8492	0.148	5	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CClHH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CClHH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){1|C<4>,3|H<1>,5|C<3>}	O(CN[6]C)	122.7627	0.455	6	122.9856	0.312	16	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CClHH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CClHH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){2|C<4>,2|H<1>,5|C<3>}	O(CN[6]C)	122.9907	0.242	6	122.9856	0.312	16	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CClHH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CClHH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){2|C<4>,3|H<1>,4|C<3>}	O(CN[6]C)	123.9285	0.951	2	122.9856	0.312	16	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CClHH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CClHH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){2|H<1>,3|C<4>,4|C<3>}	O(CN[6]C)	123.0090	0.000	1	122.9856	0.312	16	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CClHH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CClHH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){4|H<1>,5|C<3>}	O(CN[6]C)	122.3840	0.000	1	122.9856	0.312	16	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CF3)(O)	N[6](C[6]C[5,5,6,6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CF3)(O)	N[6](C[6]C[5,5,6,6]HH)2(CCO){1|C<4>,2|C<3>,2|O<2>}	O(CN[6]C)	125.3527	0.269	3	125.3527	0.072	3	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CF3)(O)	N[6](C[6]C[5,6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CF3)(O)	N[6](C[6]C[5,6]HH)2(CCO){1|C<4>,2|C<3>,2|H<1>}	O(CN[6]C)	124.5830	0.000	1	124.5830	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CF3)(O)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CF3)(O)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO){1|C<3>,2|C<4>,2|H<1>}	O(CN[6]C)	125.5673	0.221	3	125.5673	0.049	3	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CF3)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CF3)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|C<4>,1|N<3>,3|H<1>}	O(CN[6]C)	125.6050	0.000	1	125.6050	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CF3)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CF3)(O)	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	O(CN[6]C)	125.6360	0.000	1	125.6360	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[3x6]HH)(C[6]C[6,6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[3x6]HH)(C[6]C[6,6]HH)(CCO){5|C<4>}	O(CN[6]C)	121.4000	0.000	1	121.4000	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[5,5,6,6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[5,5,6,6]HH)2(CCO){1|C<4>,2|C<3>,2|O<2>}	O(CN[6]C)	121.8330	0.173	2	121.8330	0.030	2	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[5a,6]CH)(C[6]C[6]CH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[5a,6]CH)(C[6]C[6]CH)(CCO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(CN[6]C)	119.2350	0.000	1	119.2350	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[5a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[5a]C[6]H)2(CCO){1|C<4>,2|O<2>,3|C<3>,3|H<1>}	O(CN[6]C)	120.6740	0.000	1	120.5915	0.014	2	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[5a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[5a]C[6]H)2(CCO){2|C<4>,2|H<1>,2|O<2>,3|C<3>}	O(CN[6]C)	120.5090	0.000	1	120.5915	0.014	2	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6]C[6a]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6]C[6a]H)2(CCO){2|H<1>,3|C<4>,4|C<3>}	O(CN[6]C)	120.9645	0.554	2	120.9645	0.307	2	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6]HH)2(CCO){1|C<3>,2|C<4>,2|H<1>}	O(CN[6]C)	121.1760	0.096	2	121.1760	0.009	2	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6a]CC)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6a]CC)(C[6]C[6]HH)(CCO){2|C<3>,2|H<1>}	O(CN[6]C)	121.9860	0.000	1	121.9860	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]C[6]H)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]C[6]H)(CCO){2|H<1>,6|C<3>}	O(CN[6]C)	121.5625	0.694	2	121.5625	0.481	2	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|C<3>,1|C<4>,1|W<7>,2|H<1>}	O(CN[6]C)	120.6350	0.000	1	121.0760	0.402	4	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|C<4>,4|H<1>}	O(CN[6]C)	120.9445	0.694	2	121.0760	0.402	4	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|W<7>,2|C<4>,2|H<1>}	O(CN[6]C)	121.7800	0.000	1	121.0760	0.402	4	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	O(CN[6]C)	121.7520	1.150	2	121.1267	0.744	16	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>}	O(CN[6]C)	121.0309	0.863	13	121.1267	0.744	16	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	O(CN[6]C)	121.1210	0.000	1	121.1267	0.744	16	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(CCO){2|C<3>,2|C<4>,3|H<1>}	O(CN[6]C)	120.1380	0.000	1	120.1380	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CCO){2|C<4>,2|H<1>,3|C<3>}	O(CN[6]C)	120.1050	0.000	1	120.1050	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){1|C<4>,2|H<1>,5|C<3>}	O(CN[6]C)	121.0330	0.000	1	121.3090	0.163	5	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){1|C<4>,3|H<1>,5|C<3>}	O(CN[6]C)	121.4365	0.480	2	121.3090	0.163	5	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){2|C<4>,2|H<1>,5|C<3>}	O(CN[6]C)	120.9250	0.000	1	121.3090	0.163	5	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){2|C<4>,3|H<1>,4|C<3>}	O(CN[6]C)	121.7140	0.000	1	121.3090	0.163	5	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]N[6,6]HH)(C[6]P[6,6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]N[6,6]HH)(C[6]P[6,6]HH)(CCO){1|Cu<4>,3|C<4>}	O(CN[6]C)	121.5102	1.185	4	121.1658	0.912	8	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]N[6,6]HH)(C[6]P[6,6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]N[6,6]HH)(C[6]P[6,6]HH)(CCO){1|Mo<9>,3|C<4>}	O(CN[6]C)	121.3180	0.079	2	121.1658	0.912	8	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]N[6,6]HH)(C[6]P[6,6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]N[6,6]HH)(C[6]P[6,6]HH)(CCO){1|Pt<4>,3|C<4>}	O(CN[6]C)	120.3245	0.477	2	121.1658	0.912	8	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]N[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]N[6]HH)2(CCO){1|C<4>,2|N<3>}	O(CN[6]C)	119.9870	0.000	1	119.9870	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CHHN)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CHHN)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|C<4>,4|H<1>}	O(CN[6]C)	122.1950	0.000	1	121.8683	0.169	3	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CHHN)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CHHN)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|N<3>,1|O<1>,2|H<1>}	O(CN[6]C)	121.7050	0.421	2	121.8683	0.169	3	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CHHN)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CHHN)(O)	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	O(CN[6]C)	122.8651	0.520	19	122.8651	0.270	19	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CHHN)(O)	N[6](C[6]Si[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CHHN)(O)	N[6](C[6]Si[6]HH)2(CCO){1|O<2>,4|C<4>}	O(CN[6]C)	122.8350	0.000	1	122.8350	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CHHO)(O)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CHHO)(O)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO){1|C<4>,2|C<3>,2|H<1>}	O(CN[6]C)	122.4440	0.000	1	122.1240	0.205	2	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CHHO)(O)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CHHO)(O)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO){2|H<1>,3|C<3>}	O(CN[6]C)	121.8040	0.000	1	122.1240	0.205	2	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CHHO)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CHHO)(O)	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	O(CN[6]C)	123.1929	0.826	7	123.0392	0.541	11	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CHHO)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CHHO)(O)	N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>}	O(CN[6]C)	122.8935	0.869	2	123.0392	0.541	11	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CHHO)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CHHO)(O)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	O(CN[6]C)	122.6470	0.209	2	123.0392	0.541	11	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CHHS)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CHHS)(O)	N[6](C[6]C[6]HH)2(CCO){1|S<2>,4|H<1>}	O(CN[6]C)	121.4850	0.000	1	121.4850	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CHHS)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CHHS)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){1|C<4>,3|H<1>,5|C<3>}	O(CN[6]C)	123.6790	0.000	1	123.6790	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CMoCH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CMoCH)(O)	N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>}	O(CN[6]C)	119.8790	0.000	1	119.8790	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CN[5]HH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CN[5]HH)(O)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	O(CN[6]C)	124.2270	0.000	1	124.2270	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CN[5a]HH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CN[5a]HH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){2|H<1>,6|C<3>}	O(CN[6]C)	123.4020	0.000	1	123.4020	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CN[6]CH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CN[6]CH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){2|H<1>,6|C<3>}	O(CN[6]C)	121.4655	0.429	2	121.4655	0.184	2	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CN[6]HH)(O)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CN[6]HH)(O)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CCO){2|C<3>,2|H<1>}	O(CN[6]C)	122.2947	0.115	3	122.2947	0.013	3	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CN[6]HH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CN[6]HH)(O)	N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>}	O(CN[6]C)	122.0270	0.000	1	122.0270	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CN[6]HH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CN[6]HH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){2|C<4>,2|H<1>,5|C<3>}	O(CN[6]C)	121.8600	0.000	1	121.6757	0.036	3	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CN[6]HH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CN[6]HH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){2|H<1>,6|C<3>}	O(CN[6]C)	121.5835	0.144	2	121.6757	0.036	3	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CN[6a]HH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CN[6a]HH)(O)	N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>}	O(CN[6]C)	122.7960	0.000	1	122.7960	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CPdFF)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CPdFF)(O)	N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>}	O(CN[6]C)	120.2250	0.000	1	120.2250	0.000	1	122.2505	1.568	217	122.2550	1.696	232	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[6]-3:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C-3:	C(C[5]N[5,6]C[5]H)(N[6]C[6,6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])2(CC[5]O)	O(CC[5]N[6])	C(C[5]N[5,6]C[5]H)(N[6]C[6,6a]2)(O)	N[6](C[6,6a]C[6,6a]C[6a])2(CC[5]O){1|S<2>,2|H<1>,4|C<3>}	O(CC[5]N[6])	121.9260	0.000	1	121.9260	0.000	1	121.9260	0.000	1	121.9260	0.000	1	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	4:3:1:	3:4:3:	3:	C[5,5,6]-4:N[6]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(N[6]C[6,6a]C[6])(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[5,5,6]O)	O(CC[5,5,6]N[6])	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(N[6]C[6,6a]C[6])(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[5,5,6]O){2|C<3>,2|C<4>,2|H<1>}	O(CC[5,5,6]N[6])	122.5490	0.000	1	122.5490	0.000	1	122.5490	0.000	1	122.5490	0.000	1	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	4:3:1:	4:4:3:	3:	C[3]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[3]C[3]2H)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[3]O)	O(CC[3]N[6])	C(C[3]C[3]2H)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[3]O){1|O<2>,4|H<1>}	O(CC[3]N[6])	121.4480	0.000	2	121.4480	0.000	2	121.8516	0.364	8	121.6213	1.708	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	4:3:1:	4:4:3:	3:	C[3]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[3]C[3]2H)(N[6]C[6]2)(O)	N[6](C[6]C[6a]C[6]H)2(CC[3]O)	O(CC[3]N[6])	C(C[3]C[3]2H)(N[6]C[6]2)(O)	N[6](C[6]C[6a]C[6]H)2(CC[3]O){1|C<4>,3|H<1>,5|C<3>}	O(CC[3]N[6])	121.5665	0.466	2	121.5665	0.217	2	121.8516	0.364	8	121.6213	1.708	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	4:3:1:	4:4:3:	3:	C[3]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[3]C[3]O[3]C)(N[6]C[6]2)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[3]O)	O(CC[3]N[6])	C(C[3]C[3]O[3]C)(N[6]C[6]2)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[3]O){1|C<4>,1|N<3>,3|H<1>}	O(CC[3]N[6])	121.6300	0.000	1	121.6300	0.000	1	121.8516	0.364	8	121.6213	1.708	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	4:3:1:	4:4:3:	3:	C[3]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[3]O)	O(CC[3]N[6])	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[3]O){2|C<4>,3|H<1>}	O(CC[3]N[6])	122.5890	0.000	1	122.5890	0.000	1	121.8516	0.364	8	121.6213	1.708	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	4:3:1:	4:4:3:	3:	C[3]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[3]O)	O(CC[3]N[6])	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[3]O){1|C<4>,4|H<1>}	O(CC[3]N[6])	122.9450	0.000	1	122.2825	0.878	2	121.8516	0.364	8	121.6213	1.708	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	4:3:1:	4:4:3:	3:	C[3]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[3]O)	O(CC[3]N[6])	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[3]O){1|O<2>,4|H<1>}	O(CC[3]N[6])	121.6200	0.000	1	122.2825	0.878	2	121.8516	0.364	8	121.6213	1.708	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	4:3:1:	4:4:3:	3:	C[5,5,6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5,5,6]O)	O(CC[5,5,6]N[6])	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5,5,6]O){1|C<4>,4|H<1>}	O(CC[5,5,6]N[6])	122.3500	0.000	1	122.3500	0.000	1	122.3500	0.000	1	121.6213	1.708	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[5]C[5]2Fe)(N[6]C[6]2)(O)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC[5]O)	O(CC[5]N[6])	C(C[5]C[5]2Fe)(N[6]C[6]2)(O)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC[5]O){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	O(CC[5]N[6])	119.8220	0.000	1	119.8220	0.000	1	122.2246	0.969	10	121.6213	1.708	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[5]C[5]2Fe)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5]O)	O(CC[5]N[6])	C(C[5]C[5]2Fe)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5]O){1|C<4>,4|H<1>}	O(CC[5]N[6])	121.3860	0.000	1	121.3860	0.000	1	122.2246	0.969	10	121.6213	1.708	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[5]O)	O(CC[5]N[6])	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[5]O){1|C<4>,4|H<1>}	O(CC[5]N[6])	122.8750	0.000	1	122.8750	0.000	1	122.2246	0.969	10	121.6213	1.708	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5]O)	O(CC[5]N[6])	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5]O){1|C<4>,4|H<1>}	O(CC[5]N[6])	122.4007	0.439	3	122.4007	0.193	3	122.2246	0.969	10	121.6213	1.708	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	N[6](C[6]Si[6]HH)2(CC[5]O)	O(CC[5]N[6])	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	N[6](C[6]Si[6]HH)2(CC[5]O){1|O<2>,4|C<4>}	O(CC[5]N[6])	122.6247	0.246	3	122.6247	0.061	3	122.2246	0.969	10	121.6213	1.708	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[5]C[5]O[5]H)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5]O)	O(CC[5]N[6])	C(C[5]C[5]O[5]H)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5]O){1|O<2>,4|H<1>}	O(CC[5]N[6])	123.0870	0.000	1	123.0870	0.000	1	122.2246	0.969	10	121.6213	1.708	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	4:3:1:	4:4:3:	3:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6]H)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6]O)	O(CC[6]N[6])	C(C[6]C[5,6]C[6]H)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6]O){1|C<4>,4|H<1>}	O(CC[6]N[6])	122.2390	0.762	2	122.0527	0.395	3	120.9042	2.655	12	121.6213	1.708	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	4:3:1:	4:4:3:	3:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6]H)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6]O)	O(CC[6]N[6])	C(C[6]C[5,6]C[6]H)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6]O){1|O<2>,4|H<1>}	O(CC[6]N[6])	121.6800	0.000	1	122.0527	0.395	3	120.9042	2.655	12	121.6213	1.708	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	4:3:1:	4:4:3:	3:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6]O)	O(CC[6]N[6])	C(C[6]C[6,6]C[6]C)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6]O){1|C<4>,4|H<1>}	O(CC[6]N[6])	118.9150	0.000	1	118.7263	0.039	3	120.9042	2.655	12	121.6213	1.708	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	4:3:1:	4:4:3:	3:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6]O)	O(CC[6]N[6])	C(C[6]C[6,6]C[6]C)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6]O){1|O<2>,4|H<1>}	O(CC[6]N[6])	118.6320	0.156	2	118.7263	0.039	3	120.9042	2.655	12	121.6213	1.708	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	4:3:1:	4:4:3:	3:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6,6]C[6]H)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6]O)	O(CC[6]N[6])	C(C[6]C[6,6]C[6]H)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6]O){1|C<4>,4|H<1>}	O(CC[6]N[6])	121.6910	0.880	2	121.6910	0.774	2	120.9042	2.655	12	121.6213	1.708	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	4:3:1:	4:4:3:	3:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6,6a]N[6]O)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6]O)	O(CC[6]N[6])	C(C[6]C[6,6a]N[6]O)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6]O){1|C<4>,4|H<1>}	O(CC[6]N[6])	122.5800	0.027	2	122.5800	0.001	2	120.9042	2.655	12	121.6213	1.708	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	4:3:1:	4:4:3:	3:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6]2H)(N[6]C[6]2)(O)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC[6]O)	O(CC[6]N[6])	C(C[6]C[6]2H)(N[6]C[6]2)(O)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC[6]O){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	O(CC[6]N[6])	120.6310	0.000	1	120.6310	0.000	1	120.9042	2.655	12	121.6213	1.708	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP2	C	N[6]	O	4:3:1:	4:4:3:	3:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6]2H)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6]O)	O(CC[6]N[6])	C(C[6]C[6]2H)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6]O){1|N<3>,4|H<1>}	O(CC[6]N[6])	119.3400	0.000	1	119.3400	0.000	1	120.9042	2.655	12	121.6213	1.708	31	122.4405	3.955	994	122.4784	4.006	1024
930	856	863	0:SP2_SP2_SP3	C	N[6,6]	O	3:2:1:	4:2:3:	3:	N[6,6]-3:O-2:O-1:	C[3x6]-4:O[6,6]-2:C-3:	C-3:	C(N[6,6]C[3x6]O[6,6])(OC)(O)	N[6,6](C[3x6]C[3,6,6]C[6,6]C)(O[6,6]C[3x6])(COO)	O(CN[6,6]O)	C(N[6,6]C[3x6]O[6,6])(OC)(O)	N[6,6](C[3x6]C[3,6,6]C[6,6]C)(O[6,6]C[3x6])(COO){1|C<3>,1|H<1>,2|O<2>,3|C<4>}	O(CN[6,6]O)	123.3190	0.000	1	123.3190	0.000	1	123.6396	1.053	5	123.6396	1.053	5	122.9090	9.530	12	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6,6]	O	3:2:1:	4:2:3:	3:	N[6,6]-3:O-2:O-1:	C[3x6]-4:O[6,6]-2:C-3:	C-3:	C(N[6,6]C[3x6]O[6,6])(OC)(O)	N[6,6](C[3x6]C[5,6,6]C[6,6]H)(O[6,6]C[5,3x6])(COO)	O(CN[6,6]O)	C(N[6,6]C[3x6]O[6,6])(OC)(O)	N[6,6](C[3x6]C[5,6,6]C[6,6]H)(O[6,6]C[5,3x6])(COO){2|C<3>,2|C<4>,2|H<1>}	O(CN[6,6]O)	124.3760	0.764	2	124.3760	0.583	2	123.6396	1.053	5	123.6396	1.053	5	122.9090	9.530	12	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6,6]	O	3:2:1:	4:2:3:	3:	N[6,6]-3:O-2:O-1:	C[3x6]-4:O[6,6]-2:C-3:	C-3:	C(N[6,6]C[3x6]O[6,6])(OC)(O)	N[6,6](C[3x6]C[6,6,6a]2C)(O[6,6]C[3x6])(COO)	O(CN[6,6]O)	C(N[6,6]C[3x6]O[6,6])(OC)(O)	N[6,6](C[3x6]C[6,6,6a]2C)(O[6,6]C[3x6])(COO){1|C<4>,4|C<3>}	O(CN[6,6]O)	124.0060	0.000	1	124.0060	0.000	1	123.6396	1.053	5	123.6396	1.053	5	122.9090	9.530	12	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6,6]	O	3:2:1:	4:2:3:	3:	N[6,6]-3:O-2:O-1:	C[3x6]-4:O[6,6]-2:C-3:	C-3:	C(N[6,6]C[3x6]O[6,6])(OC)(O)	N[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(COO)	O(CN[6,6]O)	C(N[6,6]C[3x6]O[6,6])(OC)(O)	N[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(COO){1|C<3>,1|C<4>,4|H<1>}	O(CN[6,6]O)	122.1210	0.000	1	122.1210	0.000	1	123.6396	1.053	5	123.6396	1.053	5	122.9090	9.530	12	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6,6]	O	3:2:1:	4:4:3:	3:	N[6,6]-3:O-2:O-1:	C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(N[6,6]C[6,6]2)(OC)(O)	N[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6]2H)(COO)	O(CN[6,6]O)	C(N[6,6]C[6,6]2)(OC)(O)	N[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6]2H)(COO){1|O<2>,1|S<2>,2|C<3>,5|H<1>}	O(CN[6,6]O)	124.6340	0.000	1	124.6340	0.000	1	125.2740	6.020	4	125.2740	6.020	4	122.9090	9.530	12	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6,6]	O	3:2:1:	4:4:3:	3:	N[6,6]-3:O-2:O-1:	C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(N[6,6]C[6,6]2)(OC)(O)	N[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6]N[6]H)(COO)	O(CN[6,6]O)	C(N[6,6]C[6,6]2)(OC)(O)	N[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6]N[6]H)(COO){2|H<1>,5|C<3>}	O(CN[6,6]O)	123.7840	0.324	2	123.7840	0.105	2	125.2740	6.020	4	125.2740	6.020	4	122.9090	9.530	12	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6,6]	O	3:2:1:	4:4:3:	3:	N[6,6]-3:O-2:O-1:	C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(N[6,6]C[6,6]2)(OC)(O)	N[6,6](C[6,6]C[6]2C)(C[6,6]C[6]2H)(COO)	O(CN[6,6]O)	C(N[6,6]C[6,6]2)(OC)(O)	N[6,6](C[6,6]C[6]2C)(C[6,6]C[6]2H)(COO){1|Mo<7>,1|C<3>,1|C<4>,1|O<1>,5|H<1>}	O(CN[6,6]O)	128.8940	0.000	1	128.8940	0.000	1	125.2740	6.020	4	125.2740	6.020	4	122.9090	9.530	12	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6,6]	O	3:3:1:	4:2:3:	3:	N[6,6]-3:N-3:O-1:	C[3x6]-4:O[6,6]-2:C-3:	C-3:	C(N[6,6]C[3x6]O[6,6])(NCH)(O)	N[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(CNO)	O(CN[6,6]N)	C(N[6,6]C[3x6]O[6,6])(NCH)(O)	N[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(CNO){1|C<3>,1|C<4>,4|H<1>}	O(CN[6,6]N)	118.5375	0.443	2	118.5375	0.197	2	118.5380	0.098	3	118.5380	0.098	3	122.9090	9.530	12	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6,6]	O	3:3:1:	4:2:3:	3:	N[6,6]-3:N-3:O-1:	C[3x6]-4:O[6,6]-2:C-3:	C-3:	C(N[6,6]C[3x6]O[6,6])(NC[6a]H)(O)	N[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(CNO)	O(CN[6,6]N)	C(N[6,6]C[3x6]O[6,6])(NC[6a]H)(O)	N[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(CNO){1|C<3>,1|C<4>,4|H<1>}	O(CN[6,6]N)	118.5390	0.000	1	118.5390	0.000	1	118.5380	0.098	3	118.5380	0.098	3	122.9090	9.530	12	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	3:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:	C(N[6]C[6]N[6])(OC[6a])(O)	N[6](C[6]C[6a]N[6])(N[6]C[6]C)(COO)	O(CN[6]O)	C(N[6]C[6]N[6])(OC[6a])(O)	N[6](C[6]C[6a]N[6])(N[6]C[6]C)(COO){1|N<2>,3|C<3>}	O(CN[6]O)	123.7445	0.589	2	123.7445	0.347	2	123.7445	0.347	2	123.7445	0.347	2	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[6,6]C[6])(C[6]C[6,6a]CH)(COO)	O(CN[6]O)	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[6,6]C[6])(C[6]C[6,6a]CH)(COO){2|C<3>,2|C<4>,2|H<1>}	O(CN[6]O)	124.8140	0.000	1	124.8140	0.000	1	124.8140	0.000	1	123.3768	1.798	4	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(COO){1|H<1>,4|C<3>}	O(CN[6]O)	124.2240	0.000	1	124.2240	0.000	1	122.8977	1.320	3	123.3768	1.798	4	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	3:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6,6a]C[6])(OC)(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(COO){1|Br<1>,1|O<2>,2|C<3>,2|H<1>}	O(CN[6]O)	122.2345	0.043	2	122.2345	0.002	2	122.8977	1.320	3	123.3768	1.798	4	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:2:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:O[6]-2:C-3:	C-3:	C(N[6]C[6]O[6])(OC)(O)	N[6](C[6]C[3,6]HH)(O[6]C[6,6])(COO)	O(CN[6]O)	C(N[6]C[6]O[6])(OC)(O)	N[6](C[6]C[3,6]HH)(O[6]C[6,6])(COO){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	O(CN[6]O)	124.3630	0.000	1	124.3630	0.000	1	123.8483	2.646	7	123.8483	2.646	7	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:2:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:O[6]-2:C-3:	C-3:	C(N[6]C[6]O[6])(OC)(O)	N[6](C[6]C[4,6]HH)(O[6]C[6])(COO)	O(CN[6]O)	C(N[6]C[6]O[6])(OC)(O)	N[6](C[6]C[4,6]HH)(O[6]C[6])(COO){2|C<4>,3|H<1>}	O(CN[6]O)	123.0550	0.000	1	123.0550	0.000	1	123.8483	2.646	7	123.8483	2.646	7	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:2:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:O[6]-2:C-3:	C-3:	C(N[6]C[6]O[6])(OC)(O)	N[6](C[6]C[6,6]HH)(O[6]C[6])(COO)	O(CN[6]O)	C(N[6]C[6]O[6])(OC)(O)	N[6](C[6]C[6,6]HH)(O[6]C[6])(COO){1|O<2>,2|C<4>,2|H<1>}	O(CN[6]O)	125.3770	0.000	1	125.3770	0.000	1	123.8483	2.646	7	123.8483	2.646	7	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:2:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:O[6]-2:C-3:	C-3:	C(N[6]C[6]O[6])(OC)(O)	N[6](C[6]C[6]CH)(O[6]C[6])(COO)	O(CN[6]O)	C(N[6]C[6]O[6])(OC)(O)	N[6](C[6]C[6]CH)(O[6]C[6])(COO){1|C<3>,1|N<3>,2|H<1>}	O(CN[6]O)	121.8560	0.000	1	121.8560	0.000	1	123.8483	2.646	7	123.8483	2.646	7	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:2:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:O[6]-2:C-3:	C-3:	C(N[6]C[6]O[6])(OC)(O)	N[6](C[6]C[6]HH)(O[6]C[6,6])(COO)	O(CN[6]O)	C(N[6]C[6]O[6])(OC)(O)	N[6](C[6]C[6]HH)(O[6]C[6,6])(COO){1|O<2>,2|C<4>,2|H<1>}	O(CN[6]O)	125.0350	0.000	1	125.0350	0.000	1	123.8483	2.646	7	123.8483	2.646	7	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:2:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:O[6]-2:C-3:	C-3:	C(N[6]C[6]O[6])(OC)(O)	N[6](C[6]C[6]O[6]H)(O[6]C[6])(COO)	O(CN[6]O)	C(N[6]C[6]O[6])(OC)(O)	N[6](C[6]C[6]O[6]H)(O[6]C[6])(COO){2|H<1>,4|C<4>}	O(CN[6]O)	121.7330	0.000	1	121.7330	0.000	1	123.8483	2.646	7	123.8483	2.646	7	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:2:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:O[6]-2:C-3:	C-3:	C(N[6]C[6]O[6])(OC)(O)	N[6](C[6]C[6a]C[6]H)(O[6]C[6])(COO)	O(CN[6]O)	C(N[6]C[6]O[6])(OC)(O)	N[6](C[6]C[6a]C[6]H)(O[6]C[6])(COO){1|C<4>,3|C<3>,3|H<1>}	O(CN[6]O)	125.5190	0.000	1	125.5190	0.000	1	123.8483	2.646	7	123.8483	2.646	7	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)(C[6]C[6]O)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CN[6]O)	122.2710	0.000	1	122.2710	0.000	1	123.3755	2.440	2	122.7846	0.978	5	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)(C[6]N[6]N)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)(C[6]N[6]N)(COO){2|C<4>,2|H<1>}	O(CN[6]O)	124.4800	0.000	1	124.4800	0.000	1	123.3755	2.440	2	122.7846	0.978	5	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:N[6]-3:C-3:	C-3:	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]C[6a]C[6]H)(N[6]C[6a]C[6])(COO)	O(CN[6]O)	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]C[6a]C[6]H)(N[6]C[6a]C[6])(COO){1|C<4>,1|N<2>,3|C<3>,4|H<1>}	O(CN[6]O)	122.0030	0.000	1	122.3907	0.155	3	122.3907	0.155	3	122.7846	0.978	5	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:3:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:N[6]-3:C-3:	C-3:	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]C[6a]C[6]H)(N[6]C[6a]C[6])(COO)	O(CN[6]O)	C(N[6]C[6]N[6])(OC)(O)	N[6](C[6]C[6a]C[6]H)(N[6]C[6a]C[6])(COO){1|C<4>,4|C<3>,4|H<1>}	O(CN[6]O)	122.5845	0.291	2	122.3907	0.155	3	122.3907	0.155	3	122.7846	0.978	5	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[5,5,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,5,6]C[6])(OC)(O)	N[6](C[5,5,6]C[5,5,3x6]C[5,5,6]H)(C[6]C[6,6]HH)(COO)	O(CN[6]O)	C(N[6]C[5,5,6]C[6])(OC)(O)	N[6](C[5,5,6]C[5,5,3x6]C[5,5,6]H)(C[6]C[6,6]HH)(COO){1|H<1>,7|C<4>}	O(CN[6]O)	124.4460	0.000	1	124.4460	0.000	1	124.4460	0.000	1	123.8664	1.422	19	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,6]C[6])(OC)(O)	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[5,6]C[6])(OC)(O)	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	O(CN[6]O)	125.8770	0.000	1	125.8770	0.000	1	125.8770	0.000	1	123.8664	1.422	19	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6,6]HH)(COO)	O(CN[6]O)	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6,6]HH)(COO){4|C<4>,4|H<1>}	O(CN[6]O)	125.4470	0.000	1	125.4470	0.000	1	124.3180	2.549	2	123.8664	1.422	19	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(COO)	O(CN[6]O)	C(N[6]C[6,6]C[6])(OC)(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(COO){3|C<4>,5|H<1>}	O(CN[6]O)	123.1890	0.000	1	123.1890	0.000	1	124.3180	2.549	2	123.8664	1.422	19	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5,5,6,6]HH)(C[6]C[5,6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5,5,6,6]HH)(C[6]C[5,6]HH)(COO){1|C<3>,2|C<4>,2|O<2>}	O(CN[6]O)	124.8870	0.000	1	124.8870	0.000	1	123.6335	1.246	15	123.8664	1.422	19	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5a,6]CC)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5a,6]CC)(C[6]C[6]HH)(COO){1|C<3>,1|N<3>,2|H<1>}	O(CN[6]O)	122.3305	0.356	2	122.3305	0.127	2	123.6335	1.246	15	123.8664	1.422	19	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO){2|C<3>,2|H<1>}	O(CN[6]O)	123.5170	0.000	1	123.5170	0.000	1	123.6335	1.246	15	123.8664	1.422	19	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CN[6]O)	123.5370	0.000	1	124.4185	1.554	2	123.6335	1.246	15	123.8664	1.422	19	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO){2|C<4>,3|H<1>}	O(CN[6]O)	125.3000	0.000	1	124.4185	1.554	2	123.6335	1.246	15	123.8664	1.422	19	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CC)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]CC)(C[6]C[6]HH)(COO){1|C<4>,4|H<1>}	O(CN[6]O)	122.8190	1.810	2	122.8190	3.277	2	123.6335	1.246	15	123.8664	1.422	19	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO){1|C<3>,1|C<4>,3|H<1>}	O(CN[6]O)	122.8420	0.769	2	123.8336	1.117	5	123.6335	1.246	15	123.8664	1.422	19	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO){1|C<4>,4|H<1>}	O(CN[6]O)	124.8035	0.159	2	123.8336	1.117	5	123.6335	1.246	15	123.8664	1.422	19	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6]HH)2(COO){1|N<3>,4|H<1>}	O(CN[6]O)	123.8770	0.000	1	123.8336	1.117	5	123.6335	1.246	15	123.8664	1.422	19	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(COO){1|C<4>,2|C<3>,4|H<1>}	O(CN[6]O)	124.1620	0.000	1	124.1620	0.000	1	123.6335	1.246	15	123.8664	1.422	19	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:2:1:	4:4:3:	3:	N[6]-3:O-2:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)	O(CN[6]O)	C(N[6]C[6]2)(OC)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO){1|C<4>,2|C<3>,4|H<1>}	O(CN[6]O)	123.6330	0.000	1	123.6330	0.000	1	123.6335	1.246	15	123.8664	1.422	19	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:3:1:	3:2:3:	3:	N[6]-3:N-3:O-1:	C[6]-3:N[6]-2:C-3:	C-3:	C(N[6]C[6]N[6])(NCH)(O)	N[6](C[6]C[6a]N[6])(N[6]C[6])(CNO)	O(CN[6]N)	C(N[6]C[6]N[6])(NCH)(O)	N[6](C[6]C[6a]N[6])(N[6]C[6])(CNO){1|N<3>,3|C<3>}	O(CN[6]N)	120.0520	0.000	1	120.0520	0.000	1	120.0520	0.000	1	120.0520	0.000	1	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:3:1:	3:4:3:	3:	N[6]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)	N[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HH)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(CC[6a]N[6])	122.1610	0.000	1	122.1610	0.000	1	122.1610	0.000	1	122.1610	0.000	1	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:3:1:	4:2:3:	3:	N[6]-3:C[6a]-3:O-1:	C[5,6]-4:N[6]-2:C-3:	C-3:	C(N[6]C[5,6]N[6])(C[6a]C[6a]2)(O)	N[6](C[5,6]C[5,6]C[5]H)(N[6]C[6])(CC[6a]O)	O(CC[6a]N[6])	C(N[6]C[5,6]N[6])(C[6a]C[6a]2)(O)	N[6](C[5,6]C[5,6]C[5]H)(N[6]C[6])(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(CC[6a]N[6])	120.4630	0.000	1	120.4630	0.000	1	120.4630	0.000	1	120.4630	0.000	1	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:3:1:	4:4:3:	3:	C[5a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5a]O)	O(CC[5a]N[6])	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5a]O){1|N<3>,4|H<1>}	O(CC[5a]N[6])	120.5440	0.000	1	120.5440	0.000	1	121.4355	1.590	2	121.8563	0.681	10	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:3:1:	4:4:3:	3:	C[5a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5a]O)	O(CC[5a]N[6])	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[5a]O){1|N<3>,4|H<1>}	O(CC[5a]N[6])	122.3270	0.000	1	122.3270	0.000	1	121.4355	1.590	2	121.8563	0.681	10	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]CH)(C[6]N[6]CH)(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]CH)(C[6]N[6]CH)(CC[6a]O){1|C<3>,2|H<1>}	O(CC[6a]N[6])	122.2910	0.000	1	122.2910	0.000	1	122.6657	0.126	3	121.8563	0.681	10	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]CH)2(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]CH)2(CC[6a]O){1|C<4>,4|H<1>}	O(CC[6a]N[6])	122.7100	0.000	1	122.7100	0.000	1	122.6657	0.126	3	121.8563	0.681	10	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6a]O)	O(CC[6a]N[6])	C(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(CC[6a]O){1|C<4>,4|H<1>}	O(CC[6a]N[6])	122.9960	0.000	1	122.9960	0.000	1	122.6657	0.126	3	121.8563	0.681	10	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:N-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(NCC)(O)	N[6](C[6]C[6]CC)(C[6]C[6]CH)(CNO)	O(CN[6]N)	C(N[6]C[6]2)(NCC)(O)	N[6](C[6]C[6]CC)(C[6]C[6]CH)(CNO){1|C<4>,4|H<1>}	O(CN[6]N)	120.9550	0.000	1	120.9550	0.000	1	121.1943	0.168	3	121.8563	0.681	10	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:N-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(NCC)(O)	N[6](C[6]C[6]HH)2(CNO)	O(CN[6]N)	C(N[6]C[6]2)(NCC)(O)	N[6](C[6]C[6]HH)2(CNO){1|N<4>,4|H<1>}	O(CN[6]N)	121.6670	0.000	1	121.6670	0.000	1	121.1943	0.168	3	121.8563	0.681	10	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:N-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(NCH)(O)	N[6](C[6]C[6]HH)2(CNO)	O(CN[6]N)	C(N[6]C[6]2)(NCH)(O)	N[6](C[6]C[6]HH)2(CNO){1|N<3>,4|H<1>}	O(CN[6]N)	120.9610	0.000	1	120.9610	0.000	1	121.1943	0.168	3	121.8563	0.681	10	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:3:1:	4:4:3:	3:	N[6]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)2(O)	N[6](C[6]C[6]HH)2(CN[6]O)	O(CN[6]2)	C(N[6]C[6]2)2(O)	N[6](C[6]C[6]HH)2(CN[6]O){1|C<4>,4|H<1>}	O(CN[6]2)	122.0560	0.488	2	122.0560	0.238	2	122.0560	0.238	2	121.8563	0.681	10	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6a]C[6])(C[6]C[6]CC)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6a]C[6])(C[6]C[6]CC)(CCO){3|C<3>,3|H<1>}	O(CN[6]C)	119.3810	0.000	1	119.3810	0.000	1	119.3810	0.000	1	120.7063	1.444	3	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:4:1:	3:4:3:	3:	N[6]-3:C-4:O-1:	N[6]-3:C[6]-4:C-3:	C-3:	C(N[6]C[6]N[6])(CCHH)(O)	N[6](N[6]C[6a]C[6])(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]N[6])(CCHH)(O)	N[6](N[6]C[6a]C[6])(C[6]C[6]HH)(CCO){1|C<4>,2|H<1>,3|C<3>}	O(CN[6]C)	121.3690	0.503	2	121.3690	0.253	2	121.3690	0.253	2	120.7063	1.444	3	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[5,6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[5,6]C[6])(CCl2H)(O)	N[6](C[5,6]N[5,6]C[5]C)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[5,6]C[6])(CCl2H)(O)	N[6](C[5,6]N[5,6]C[5]C)(C[6]C[6]HH)(CCO){1|C<3>,2|H<1>,4|C<4>}	O(CN[6]C)	124.3560	0.000	1	124.3560	0.000	1	124.3560	0.000	1	122.3190	1.299	8	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CCO){1|H<1>,3|C<3>}	O(CN[6]C)	122.3470	0.000	1	122.3470	0.000	1	122.0280	0.725	7	122.3190	1.299	8	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CCHH)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	O(CN[6]C)	121.8150	0.000	1	121.8150	0.000	1	122.0280	0.725	7	122.3190	1.299	8	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CC[6a]HH)(O)	N[6](C[6]C[6]HH)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CC[6a]HH)(O)	N[6](C[6]C[6]HH)2(CCO){2|C<3>,2|H<1>}	O(CN[6]C)	122.2230	0.000	1	122.2230	0.000	1	122.0280	0.725	7	122.3190	1.299	8	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CClHH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CClHH)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){2|C<4>,2|H<1>,5|C<3>}	O(CN[6]C)	123.5640	0.000	1	123.5640	0.000	1	122.0280	0.725	7	122.3190	1.299	8	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CH3)(O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|C<4>,4|H<1>}	O(CN[6]C)	120.7430	0.000	1	120.7430	0.000	1	122.0280	0.725	7	122.3190	1.299	8	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CHHN)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CHHN)(O)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CCO){2|C<3>,2|H<1>,3|C<4>}	O(CN[6]C)	121.7520	0.000	1	121.7520	0.000	1	122.0280	0.725	7	122.3190	1.299	8	122.9054	2.305	61	122.9060	3.377	73
930	856	863	0:SP2_SP2_SP3	C	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(N[6]C[6]2)(CHHN)(O)	N[6](C[6]C[6a]C[6]H)2(CCO)	O(CN[6]C)	C(N[6]C[6]2)(CHHN)(O)	N[6](C[6]C[6a]C[6]H)2(CCO){1|C<4>,3|H<1>,5|C<3>}	O(CN[6]C)	121.7520	0.000	1	121.7520	0.000	1	122.0280	0.725	7	122.3190	1.299	8	122.9054	2.305	61	122.9060	3.377	73