727	727	952	0:SP2_SP2_SP3	C[5a]	C[5,5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5,5a]-3:C[5a]-3:S-4:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]N[5a]C)(SC[6a]OO)	C[5,5a](N[5,5a]N[5a]C[5])(C[5a]C[5a]S)(C[5]C[5]HH)	S(C[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]N[5a]C)(SC[6a]OO){2|C<4>,2|H<1>}	C[5,5a](N[5,5a]N[5a]C[5])(C[5a]C[5a]S)(C[5]C[5]HH){1|C<4>,4|H<1>}	S(C[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	124.2540	0.000	1	124.2540	0.000	1	124.2540	0.000	1	124.2540	0.000	1	124.2540	0.000	1	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6]-3:N[5a]-3:S-4:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(SC[6a]OO)	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]S)(N[6]C[6]C)	S(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]S)(N[6]C[6]C){1|O<1>,2|C<4>,3|H<1>}	S(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	136.6510	0.000	1	136.6510	0.000	1	136.6510	0.000	1	136.6510	0.000	1	132.8423	10.889	3	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6]-3:C[5a]-3:S-4:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:C-4:O-1:O-1:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(SCOO)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]S)	S(C[5a]C[5a,6]C[5a])(CH3)(O)2	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(SCOO){1|C<4>,3|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]S){1|C<4>,3|C<3>,4|H<1>}	S(C[5a]C[5a,6]C[5a])(CH3)(O)2	130.9380	0.141	2	130.9380	0.020	2	130.9380	0.020	2	130.9380	0.020	2	132.8423	10.889	3	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(SC[6a]OO)	C[5a,6a](N[5a,6a]C[5,6a]N[5a])(C[5a]C[5a]S)(N[6a]C[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(SC[6a]OO){2|C<3>}	C[5a,6a](N[5a,6a]C[5,6a]N[5a])(C[5a]C[5a]S)(N[6a]C[6a]){1|C<3>,1|N<3>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.9200	3.806	2	124.9200	14.483	2	124.9200	14.483	2	124.9200	14.483	2	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){2|C<3>,3|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.8610	0.000	1	124.8610	0.000	1	125.6722	0.617	73	126.1853	3.181	82	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.4255	1.555	2	123.4255	2.418	2	125.6722	0.617	73	126.1853	3.181	82	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,4|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	128.1030	0.000	1	128.1030	0.000	1	125.6722	0.617	73	126.1853	3.181	82	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]S[6a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,4|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]S[6a])(O)2	128.4390	0.000	1	128.4390	0.000	1	125.6722	0.617	73	126.1853	3.181	82	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|N<3>,3|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.8215	0.067	2	126.8215	0.005	2	125.6722	0.617	73	126.1853	3.181	82	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.4267	0.128	3	125.4267	0.016	3	125.6722	0.617	73	126.1853	3.181	82	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.7437	0.561	3	125.6491	0.239	63	125.6722	0.617	73	126.1853	3.181	82	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Br<1>,1|C<3>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.6070	0.370	3	125.6491	0.239	63	125.6722	0.617	73	126.1853	3.181	82	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|F<1>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.6098	0.267	5	125.6491	0.239	63	125.6722	0.617	73	126.1853	3.181	82	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|I<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.0140	0.359	2	125.6491	0.239	63	125.6722	0.617	73	126.1853	3.181	82	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|H<1>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.6023	0.500	30	125.6491	0.239	63	125.6722	0.617	73	126.1853	3.181	82	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|I<1>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.2897	0.682	3	125.6491	0.239	63	125.6722	0.617	73	126.1853	3.181	82	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,3|C<4>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.4479	0.581	8	125.6491	0.239	63	125.6722	0.617	73	126.1853	3.181	82	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.8167	0.380	6	125.6491	0.239	63	125.6722	0.617	73	126.1853	3.181	82	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.4483	0.092	3	125.6491	0.239	63	125.6722	0.617	73	126.1853	3.181	82	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]H)(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]H)(C[5a]C[5a]S){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.2650	0.000	1	125.2650	0.000	1	125.2650	0.000	1	126.1853	3.181	82	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a]OO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a]OO){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S){1|C<4>,2|H<1>,3|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	130.9825	1.136	8	130.9825	1.291	8	130.9825	1.291	8	126.1853	3.181	82	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCOO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCOO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)2	124.4785	1.114	2	124.4140	1.926	4	123.6812	3.036	6	125.3879	6.911	16	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCOO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCOO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|H<1>,1|I<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)2	124.3495	2.126	2	124.4140	1.926	4	123.6812	3.036	6	125.3879	6.911	16	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(SCOO)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(SCOO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)2	120.9990	0.000	1	120.9990	0.000	1	123.6812	3.036	6	125.3879	6.911	16	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(SCOO)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(SCOO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|S<4>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)2	123.4320	0.000	1	123.4320	0.000	1	123.6812	3.036	6	125.3879	6.911	16	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-4:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[5]OO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[5]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(O)2	126.1640	0.000	1	126.1640	0.000	1	126.1640	0.000	1	125.3879	6.911	16	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]OO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)2	124.6170	0.000	1	125.5611	0.700	8	125.5611	0.700	8	125.3879	6.911	16	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]OO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Br<1>,1|C<3>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)2	124.6830	0.000	1	125.5611	0.700	8	125.5611	0.700	8	125.3879	6.911	16	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]OO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|F<1>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)2	126.6490	0.000	1	125.5611	0.700	8	125.5611	0.700	8	125.3879	6.911	16	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]OO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|H<1>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)2	125.6880	0.630	3	125.5611	0.700	8	125.5611	0.700	8	125.3879	6.911	16	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]OO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|I<1>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)2	124.9810	0.000	1	125.5611	0.700	8	125.5611	0.700	8	125.3879	6.911	16	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]OO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)2	126.4950	0.000	1	125.5611	0.700	8	125.5611	0.700	8	125.3879	6.911	16	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(SCOO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(SCOO){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)2	133.4670	0.000	1	133.4670	0.000	1	133.4670	0.000	1	125.3879	6.911	16	126.0324	3.908	100	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:2:4:	3:2:1:	3:3:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(SC[6a]OO)	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(H)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(SC[6a]OO){1|N<3>}	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(H){1|N<3>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)2	126.4680	0.000	1	126.4680	0.000	1	126.4680	0.000	1	126.4680	0.000	1	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:2:4:	3:2:4:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC[6a]OO)	C[5a](C[5a]N[5a]S)(O[5a]C[5a])(CH3)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC[6a]OO){1|C<3>}	C[5a](C[5a]N[5a]S)(O[5a]C[5a])(CH3){1|C<3>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	129.2610	0.000	1	129.2610	0.000	1	129.2610	0.000	1	129.3580	0.406	3	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:2:4:	3:2:4:	3:3:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SC[6a]OO)	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(CH3)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SC[6a]OO){1|C<3>}	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(CH3){1|C<3>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)2	128.7750	0.000	1	128.7750	0.000	1	128.7750	0.000	1	129.3580	0.406	3	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:2:4:	3:2:4:	3:3:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SN[5]OO)	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(CH3)	S(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)2	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SN[5]OO){1|C<4>}	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(CH3){1|C<4>}	S(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)2	130.0380	0.000	1	130.0380	0.000	1	130.0380	0.000	1	129.3580	0.406	3	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:2:4:	3:3:1:	3:1:1:1:	C[5a]-3:O[5a]-2:S-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:F-1:O-1:O-1:	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(SFOO)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]S)(H)	S(C[5a]C[5a]O[5a])(F)(O)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(SFOO){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]S)(H){2|C<3>}	S(C[5a]C[5a]O[5a])(F)(O)2	130.2040	0.000	1	130.2040	0.000	1	130.3557	0.563	3	130.3557	0.563	3	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:2:4:	3:3:1:	3:1:1:1:	C[5a]-3:O[5a]-2:S-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:F-1:O-1:O-1:	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(SFOO)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]S)(H)	S(C[5a]C[5a]O[5a])(F)(O)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(SFOO){1|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]S)(H)	S(C[5a]C[5a]O[5a])(F)(O)2	130.4315	1.044	2	130.4315	1.091	2	130.3557	0.563	3	130.3557	0.563	3	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:2:4:	3:3:1:	3:2:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	S(C[5a]C[5a]S[5a])(NC[6a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|H<1>}	S(C[5a]C[5a]S[5a])(NC[6a])(O)2	127.2380	0.000	1	127.2380	0.000	1	127.2380	0.000	1	126.7805	0.419	2	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:2:4:	3:3:1:	3:2:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SO3)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	S(C[5a]C[5a]S[5a])(OH)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SO3){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|Br<1>}	S(C[5a]C[5a]S[5a])(OH)(O)2	126.3230	0.000	1	126.3230	0.000	1	126.3230	0.000	1	126.7805	0.419	2	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]S[5a])(SC[6a]OO)	C[5a](C[5a]N[5a]S)(C[5a]S[5a]C)(H)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]H)(N[5a]S[5a])(SC[6a]OO){1|C<3>}	C[5a](C[5a]N[5a]S)(C[5a]S[5a]C)(H)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	123.8880	0.000	1	123.8880	0.000	1	123.8880	0.000	1	125.9715	13.434	13	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SC[6a]OO)	C[5a](C[5a]N[5a]S)(N[5a]N[5a]C)(H)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SC[6a]OO){1|C<4>}	C[5a](C[5a]N[5a]S)(N[5a]N[5a]C)(H)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	128.0650	0.000	1	128.0650	0.000	1	128.0650	0.000	1	125.9715	13.434	13	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(SC[6a]OO)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]S)(H)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	126.9720	0.000	1	126.9720	0.000	1	126.9720	0.000	1	125.9715	13.434	13	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[5a]-3:O[5a]-2:S-4:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6a]Br)(O[5a]C[5a,6a])(SC[6a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]S)(Br)	S(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a,6a]Br)(O[5a]C[5a,6a])(SC[6a]OO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]S)(Br){1|H<1>,2|C<3>}	S(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)2	134.3340	0.000	1	134.3340	0.000	1	134.3340	0.000	1	125.9715	13.434	13	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:O-1:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SNOO)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(H)	S(C[5a]C[5a]S[5a])(NHH)(O)2	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SNOO){1|C<4>,1|S<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(H){1|C<4>,1|H<1>,1|N<3>,1|S<4>}	S(C[5a]C[5a]S[5a])(NHH)(O)2	126.9935	0.620	2	126.8520	0.252	3	126.8520	0.252	3	125.9715	13.434	13	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:O-1:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SNOO)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(H)	S(C[5a]C[5a]S[5a])(NHH)(O)2	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SNOO){1|C<4>,1|S<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(H){1|C<4>,1|H<1>,1|N<4>,1|S<4>}	S(C[5a]C[5a]S[5a])(NHH)(O)2	126.5690	0.000	1	126.8520	0.252	3	126.8520	0.252	3	125.9715	13.434	13	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]S)(H)	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){2|Br<1>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]S)(H){1|Br<1>}	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	119.9255	2.135	2	119.9255	4.557	2	123.9692	10.933	6	125.9715	13.434	13	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	S(C[5a]C[5a]S[5a])(NCH)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|H<1>}	S(C[5a]C[5a]S[5a])(NCH)(O)2	126.3350	0.000	1	126.3350	0.000	1	123.9692	10.933	6	125.9715	13.434	13	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|Br<1>}	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	126.1100	0.000	1	126.1100	0.000	1	123.9692	10.933	6	125.9715	13.434	13	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	S(C[5a]C[5a]S[5a])(NC[6a]S)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|Br<1>}	S(C[5a]C[5a]S[5a])(NC[6a]S)(O)2	125.7595	0.902	2	125.7595	0.813	2	123.9692	10.933	6	125.9715	13.434	13	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:2:4:	3:3:4:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(SC[6a]OO)	C[5a](C[5a]N[5a]S)(N[5a]N[5a]C)(CCHH)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(SC[6a]OO){1|C<4>}	C[5a](C[5a]N[5a]S)(N[5a]N[5a]C)(CCHH)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	128.3690	0.000	1	128.3690	0.000	1	128.3690	0.000	1	128.6025	0.109	2	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:2:4:	3:3:4:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(SC[6a]OO)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[6a]2H)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[6a]2H){1|H<1>,2|C<3>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	128.8360	0.000	1	128.8360	0.000	1	128.8360	0.000	1	128.6025	0.109	2	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:2:4:	3:3:4:	3:4:1:1:	C[5a]-3:S[5a]-2:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C-4:O-1:O-1:	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(SCOO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(SCOO)	S(C[5a]C[5a]S[5a])(CCHH)(O)2	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(SCOO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(SCOO){1|H<1>,2|C<3>}	S(C[5a]C[5a]S[5a])(CCHH)(O)2	132.5700	0.000	1	132.5700	0.000	1	132.5700	0.000	1	132.5700	0.000	1	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:2:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(O[5a]C[5a])(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(SC[6a]OO){1|S<2>}	C[5a](C[5a]C[5a]S)(O[5a]C[5a])(H){1|C<3>,1|S<2>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	123.6390	0.000	1	123.6390	0.000	1	123.6390	0.000	1	123.6390	0.000	1	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:2:1:	3:4:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-4:O-1:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(SCOO)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(H)	S(C[5a]C[5a]2)(CH3)(O)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(SCOO){1|C<3>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	S(C[5a]C[5a]2)(CH3)(O)2	127.1730	0.000	1	127.1730	0.000	1	127.1730	0.000	1	127.1730	0.000	1	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:2:2:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(OH)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO){1|H<1>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(OH){1|C<4>,1|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	126.6370	0.000	1	126.6370	0.000	1	126.6370	0.000	1	126.6370	0.000	1	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:2:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(NCC)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(SC[6a]OO){2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(NCC){1|C<3>,1|N<2>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	132.0490	0.000	1	132.0490	0.000	1	129.2860	15.268	2	128.7081	10.881	8	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:2:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(NCH)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(SC[6a]OO){2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(NCH){1|C<3>,1|N<2>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.5230	0.000	1	126.5230	0.000	1	129.2860	15.268	2	128.7081	10.881	8	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:2:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(COO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SC[6a]OO){3|C<3>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(COO){2|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	127.8430	0.000	1	127.8430	0.000	1	127.8430	0.000	1	128.7081	10.881	8	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:2:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(NC[6a]H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(SC[6a]OO){1|C<3>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(NC[6a]H){1|C<3>,1|N<2>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	122.2650	0.000	1	122.2650	0.000	1	122.2650	0.000	1	128.7081	10.881	8	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:2:3:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]N[5a]S)(N[5a]C[5a])(NCC)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC[6a]OO){1|C<4>}	C[5a](C[5a]N[5a]S)(N[5a]C[5a])(NCC){2|C<4>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	132.5790	0.000	1	132.5790	0.000	1	132.5790	0.000	1	128.7081	10.881	8	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:2:3:	3:3:1:1:	N[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO)	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2)	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	129.0150	0.129	2	129.0150	0.017	2	129.0150	0.017	2	128.7081	10.881	8	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:2:3:	3:3:1:1:	N[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-2:S-3:	C[5a]-3:N-3:O-1:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(SNOO)	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(SCO)	S(C[5a]N[5a,6a]C[5a])(NHH)(O)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(SNOO){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(SCO){2|C<3>}	S(C[5a]N[5a,6a]C[5a])(NHH)(O)2	130.3760	0.000	1	130.3760	0.000	1	130.3760	0.000	1	128.7081	10.881	8	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:2:3:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C-4:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCOO)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCOO){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)2	127.9340	1.356	4	127.9340	1.839	4	127.9340	1.839	4	127.9340	1.839	4	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:2:4:	3:3:1:1:	C[5,5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]N[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5,5a]S)(N[5a]N[5,5a])(CCHH)	S(C[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]N[5a]C)(SC[6a]OO){2|C<4>,2|H<1>}	C[5a](C[5a]C[5,5a]S)(N[5a]N[5,5a])(CCHH){2|C<4>}	S(C[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	129.5710	0.000	1	129.5710	0.000	1	129.5710	0.000	1	126.1426	2.868	80	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:2:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a]OO){3|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.5286	1.102	8	121.5286	1.214	8	126.0641	2.814	75	126.1426	2.868	80	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:2:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCHH)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCHH){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	127.1100	0.000	1	127.1100	0.000	1	126.0641	2.814	75	126.1426	2.868	80	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:2:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.5980	0.485	66	126.5980	0.235	66	126.0641	2.814	75	126.1426	2.868	80	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:2:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(N[5a]O[5a])(CC[6a]HN)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(SC[6a]OO){2|C<3>}	C[5a](C[5a]C[5a]S)(N[5a]O[5a])(CC[6a]HN){1|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	127.1780	0.000	1	127.1780	0.000	1	127.1780	0.000	1	126.1426	2.868	80	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:2:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(O[5a]C[5a])(CH3)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(SC[6a]OO){1|H<1>}	C[5a](C[5a]C[5a]S)(O[5a]C[5a])(CH3){1|C<4>,1|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	124.9390	0.000	1	124.9390	0.000	1	126.6177	2.165	3	126.1426	2.868	80	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:2:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(O[5a]C[5a])(CH3)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(SC[6a]OO){1|C<4>}	C[5a](C[5a]C[5a]S)(O[5a]C[5a])(CH3){1|C<4>,1|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	127.4570	0.320	2	127.4570	0.102	2	126.6177	2.165	3	126.1426	2.868	80	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:2:4:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[5]-4:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[5]OO)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3)	S(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[5]OO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(O)2	126.6600	0.000	1	126.6600	0.000	1	126.6600	0.000	1	126.3427	1.301	11	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:2:4:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[6]-4:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]OO)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3)	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]OO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)2	126.7894	0.730	8	126.7894	0.533	8	126.7894	0.533	8	126.3427	1.301	11	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:2:4:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:C-4:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(SCOO)	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(CH3)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(SCOO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(CH3){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)2	124.4860	0.000	1	124.4860	0.000	1	124.4860	0.000	1	126.3427	1.301	11	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:2:4:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:C-4:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(SCOO)	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(SCOO)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(SCOO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(SCOO){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)2	124.3090	0.000	1	124.3090	0.000	1	124.3090	0.000	1	126.3427	1.301	11	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.9270	0.000	1	123.9270	0.000	1	124.0235	0.019	2	123.6293	6.971	18	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]S[6a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]S[6a])(O)2	124.1200	0.000	1	124.1200	0.000	1	124.0235	0.019	2	123.6293	6.971	18	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[5a]O[5a]C)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(SC[6a]OO){1|C<4>}	C[5a](C[5a]C[5a]S)(C[5a]O[5a]C)(H){1|C<4>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	125.1240	0.669	2	125.1240	0.447	2	123.2004	3.772	5	123.6293	6.971	18	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	120.7020	0.000	1	120.7020	0.000	1	123.2004	3.772	5	123.6293	6.971	18	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H){2|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	122.7340	0.000	1	122.7340	0.000	1	123.2004	3.772	5	123.6293	6.971	18	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[5a]O[5a]C)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]S)(C[5a]O[5a]C)(H){1|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	122.3180	0.000	1	122.3180	0.000	1	123.2004	3.772	5	123.6293	6.971	18	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H)	S(C[5a]C[5a]2)(NCC)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H){1|H<1>,1|S<4>}	S(C[5a]C[5a]2)(NCC)(O)2	126.8790	0.000	1	126.8790	0.000	1	126.8790	0.000	1	123.6293	6.971	18	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[6]-3:O-1:O-1:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SN[6]OO)	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H)	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SN[6]OO){1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H){1|C<3>}	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	119.9875	2.600	2	119.9875	6.760	2	119.9875	6.760	2	123.6293	6.971	18	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(SC[6a]OO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	122.1850	0.000	1	122.1850	0.000	1	122.1850	0.000	1	123.6293	6.971	18	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]S)(H)	S(C[5a]C[5a]2)(NCC)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]S)(H){2|H<1>}	S(C[5a]C[5a]2)(NCC)(O)2	124.1540	0.000	1	124.1540	0.000	1	124.1540	0.000	1	123.6293	6.971	18	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO){2|H<1>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(O){1|C<4>,1|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	124.1040	0.669	2	124.1040	0.447	2	124.1040	0.447	2	123.6293	6.971	18	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(SC[6a]OO)	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]S)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(SC[6a]OO){1|C<4>,3|C<3>}	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]S)(H){1|C<4>,3|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	121.2490	0.000	1	121.2490	0.000	1	121.2490	0.000	1	123.6293	6.971	18	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(SC[6a]OO)	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]S)(H)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(SC[6a]OO){1|C<3>,1|N<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]S)(H){1|H<1>,1|N<3>,2|C<3>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	128.0250	0.000	1	128.0250	0.000	1	128.0250	0.000	1	123.6293	6.971	18	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(H)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(H){2|H<1>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	128.8010	0.000	1	128.8010	0.000	1	128.8010	0.000	1	123.6293	6.971	18	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	N[5a,6]-3:C[5a]-3:S-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H)	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H){1|B<4>,1|C<3>}	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)2	121.8020	0.000	1	121.8020	0.000	1	121.8020	0.000	1	123.6293	6.971	18	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[5a,6]-3:C[5a]-3:S-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:O-1:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(SCOO)	C[5a](C[5a]C[5a,6]S)(C[5a]N[5a,6]C)(H)	S(C[5a]C[5a,6]C[5a])(CH3)(O)2	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(SCOO){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6]S)(C[5a]N[5a,6]C)(H){1|C<3>,1|C<4>}	S(C[5a]C[5a,6]C[5a])(CH3)(O)2	121.1920	0.000	1	121.1920	0.000	1	120.8835	0.190	2	120.8835	0.190	2	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[5a,6]-3:C[5a]-3:S-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:O-1:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(SCOO)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]S)(H)	S(C[5a]C[5a,6]C[5a])(CH3)(O)2	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(SCOO){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]S)(H){1|C<4>,3|C<3>}	S(C[5a]C[5a,6]C[5a])(CH3)(O)2	120.5750	0.000	1	120.5750	0.000	1	120.8835	0.190	2	120.8835	0.190	2	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[5a]S[5a]C)(NH)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(SC[6a]OO){1|C<3>}	C[5a](C[5a]C[5a]S)(C[5a]S[5a]C)(NH){1|N<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	124.5060	0.000	1	124.5060	0.000	1	124.5060	0.000	1	127.8815	4.607	12	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:N[6]-3:O-1:O-1:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SN[6]OO)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]S)(S[5a]C[5a])	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SN[6]OO){1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]S)(S[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	127.5775	2.150	2	127.5775	4.624	2	127.5775	4.624	2	127.8815	4.607	12	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	126.5845	0.694	2	126.5845	0.481	2	127.4087	1.798	4	127.8815	4.607	12	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])2(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])2(SC[6a]OO){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|H<1>,3|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	129.2810	0.000	1	128.2330	2.197	2	127.4087	1.798	4	127.8815	4.607	12	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])2(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])2(SC[6a]OO){5|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,4|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	127.1850	0.000	1	128.2330	2.197	2	127.4087	1.798	4	127.8815	4.607	12	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]C[5a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]OO){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	126.1750	0.000	1	126.1750	0.000	1	127.8113	4.742	3	127.8815	4.607	12	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]C[5a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	130.2830	0.000	1	130.2830	0.000	1	127.8113	4.742	3	127.8815	4.607	12	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]N[5a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(SC[6a]OO){2|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	126.9760	0.000	1	126.9760	0.000	1	127.8113	4.742	3	127.8815	4.607	12	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a,6]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(SC[6a]OO)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]S)(SC)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(SC[6a]OO){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]S)(SC){1|H<1>,1|O<1>,2|C<3>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	130.6260	0.000	1	130.6260	0.000	1	130.6260	0.000	1	127.8815	4.607	12	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(SC)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(SC[6a]OO){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(SC){1|C<3>,1|H<1>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	131.2220	0.000	1	131.2220	0.000	1	131.2220	0.000	1	127.8815	4.607	12	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:3:	3:2:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N-2:O-1:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(CNO)	S(C[5a]C[5a]N[5a])(NH)(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO){1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(CNO){1|C<4>}	S(C[5a]C[5a]N[5a])(NH)(O)2	133.8860	0.000	1	133.8860	0.000	1	133.8860	0.000	1	133.8860	0.000	1	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	127.2430	0.000	1	127.2430	0.000	1	127.2430	0.000	1	127.5168	3.546	24	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(NHN)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(NHN){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.8910	0.327	2	124.8910	0.107	2	124.8910	0.107	2	127.5168	3.546	24	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5,5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(SC[6a]OO)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]S)(CHO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(SC[6a]OO){2|C<3>,2|C<4>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]S)(CHO){1|C<3>,2|C<4>,2|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	125.2320	0.000	1	125.2320	0.000	1	125.2320	0.000	1	127.5168	3.546	24	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(SC[6a]OO)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]S)(C[6a]C[6a]2)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(SC[6a]OO){1|C<4>,3|C<3>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]S)(C[6a]C[6a]2){4|C<3>,5|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	129.0120	0.000	1	129.0120	0.000	1	129.0120	0.000	1	127.5168	3.546	24	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[5a]O[5a]S)(CC[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(SC[6a]OO){1|S<2>}	C[5a](C[5a]C[5a]S)(C[5a]O[5a]S)(CC[6a]O){1|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	128.5200	0.000	1	128.5200	0.000	1	128.5200	0.000	1	127.5168	3.546	24	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[5a]O[5a]C)(C[6a]C[6a]2)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]OO){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]S)(C[5a]O[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	126.1620	0.000	1	126.1620	0.000	1	126.4030	0.116	2	127.5168	3.546	24	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(C[6a]C[6a]2)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	126.6440	0.000	1	126.6440	0.000	1	126.4030	0.116	2	127.5168	3.546	24	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]C)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]C){2|C<3>,2|C<4>,2|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	124.9940	0.000	1	124.9940	0.000	1	126.4850	9.690	3	127.5168	3.546	24	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	130.0630	0.000	1	130.0630	0.000	1	126.4850	9.690	3	127.5168	3.546	24	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])2(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]C)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])2(SC[6a]OO){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]C){2|H<1>,3|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	124.3980	0.000	1	124.3980	0.000	1	126.4850	9.690	3	127.5168	3.546	24	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	N[5,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(SC[6a]OO)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]S)(C[6a]C[6a]2)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(SC[6a]OO){2|C<3>,2|C<4>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]S)(C[6a]C[6a]2){2|C<3>,3|C<4>,4|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	126.8210	0.000	1	126.6240	0.078	2	126.6240	0.078	2	127.5168	3.546	24	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	N[5,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(SC[6a]OO)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]S)(C[6a]C[6a]2)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(SC[6a]OO){2|C<3>,2|C<4>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]S)(C[6a]C[6a]2){2|C<4>,3|C<3>,4|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	126.4270	0.000	1	126.6240	0.078	2	126.6240	0.078	2	127.5168	3.546	24	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]S)(C[6a]C[6a]2)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]S)(C[6a]C[6a]2){4|C<3>,4|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	128.6200	0.000	1	128.6200	0.000	1	127.2100	1.491	3	127.5168	3.546	24	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SC[6a]OO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]2)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SC[6a]OO){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]2){2|H<1>,5|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	126.5220	0.000	1	126.5220	0.000	1	127.2100	1.491	3	127.5168	3.546	24	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])2(SC[6a]OO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]2)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])2(SC[6a]OO){5|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]2){2|H<1>,5|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	126.4880	0.000	1	126.4880	0.000	1	127.2100	1.491	3	127.5168	3.546	24	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(SC[6a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(NHS)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(SC[6a]OO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(NHS){2|C<3>,2|H<1>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	129.8590	0.000	2	129.8590	0.000	2	129.8590	0.000	2	127.5168	3.546	24	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO)	S(C[5a]C[5a]N[5a])(NCH)(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO){1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO){1|C<4>}	S(C[5a]C[5a]N[5a])(NCH)(O)2	127.3020	0.000	1	127.3020	0.000	1	128.3095	2.030	2	127.5168	3.546	24	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO)	S(C[5a]C[5a]N[5a])(NHH)(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO){1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO){1|C<4>}	S(C[5a]C[5a]N[5a])(NHH)(O)2	129.3170	0.000	1	129.3170	0.000	1	128.3095	2.030	2	127.5168	3.546	24	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SN[5a]OO)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO)	S(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SN[5a]OO){1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO){1|C<4>}	S(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)2	129.8970	0.000	1	129.8970	0.000	1	129.8970	0.000	1	127.5168	3.546	24	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:O-1:	C[5a](C[5a]C[5a]2)(N[5a]N[5a]C)(SNOO)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(C[5a]N[5a]S)	S(C[5a]C[5a]N[5a])(NCH)(O)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a]C)(SNOO){1|H<1>,2|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(C[5a]N[5a]S){1|C<4>,1|N<2>,1|N<3>}	S(C[5a]C[5a]N[5a])(NCH)(O)2	129.0800	0.938	3	129.0800	0.880	3	129.0800	0.880	3	127.5168	3.546	24	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(SCOO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(COO)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(SCOO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(COO){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)(O)2	118.4230	0.000	1	118.4230	0.000	1	118.4230	0.000	1	122.9380	40.770	2	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a]-3:C[5a]-3:S-4:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C-4:O-1:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(SCOO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(NHH)	S(C[5a]C[5a]2)(CH3)(O)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(SCOO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(NHH){1|H<1>,2|C<3>}	S(C[5a]C[5a]2)(CH3)(O)2	127.4530	0.000	1	127.4530	0.000	1	127.4530	0.000	1	122.9380	40.770	2	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]2H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]2H){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	127.4010	0.000	1	127.4010	0.000	1	128.4340	2.134	2	126.6760	2.767	16	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]2O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]2O){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	129.4670	0.000	1	129.4670	0.000	1	128.4340	2.134	2	126.6760	2.767	16	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5,5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(SC[6a]OO)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]S)(CH3)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(SC[6a]OO){2|C<3>,2|C<4>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]S)(CH3){1|C<3>,2|C<4>,2|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	123.2800	0.000	1	123.2800	0.000	1	123.2800	0.000	1	126.6760	2.767	16	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(SC[6a]OO)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]S)(CCHH)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(SC[6a]OO){2|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]S)(CCHH){2|H<1>,3|C<4>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	125.4530	0.000	1	125.4530	0.000	1	125.4530	0.000	1	126.6760	2.767	16	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CCHH)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SC[6a]OO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CCHH){2|C<4>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	126.1670	0.000	1	126.1670	0.000	1	126.9892	2.320	4	126.6760	2.767	16	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCHH)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(SC[6a]OO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCHH){2|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	129.2640	0.000	1	129.2640	0.000	1	126.9892	2.320	4	126.6760	2.767	16	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[5a]O[5a]H)(CCHH)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(SC[6a]OO){1|H<1>}	C[5a](C[5a]C[5a]S)(C[5a]O[5a]H)(CCHH){1|C<4>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	126.0970	0.000	1	126.0970	0.000	1	126.9892	2.320	4	126.6760	2.767	16	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCHH)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCHH){1|C<3>,1|C<4>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	126.4290	0.000	1	126.4290	0.000	1	126.9892	2.320	4	126.6760	2.767	16	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(CH3)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SC[6a]OO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(CH3){1|C<4>,1|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	125.8370	0.000	1	125.8370	0.000	1	126.8346	1.841	7	126.6760	2.767	16	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(CH3)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	124.4740	0.000	1	124.4740	0.000	1	126.8346	1.841	7	126.6760	2.767	16	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3){1|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	127.0230	0.594	2	127.0230	0.353	2	126.8346	1.841	7	126.6760	2.767	16	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CCHH)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO){1|H<1>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CCHH){1|O<2>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	127.9970	0.000	1	127.8283	0.547	3	126.8346	1.841	7	126.6760	2.767	16	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CCHH)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO){2|H<1>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CCHH){1|H<1>,1|O<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	127.7440	1.025	2	127.8283	0.547	3	126.8346	1.841	7	126.6760	2.767	16	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(SC[6a]OO)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]S)(CH3)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(SC[6a]OO){2|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]S)(CH3){2|H<1>,3|C<4>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	125.4160	0.000	1	125.4160	0.000	1	125.4160	0.000	1	126.6760	2.767	16	126.5387	6.821	208	126.4297	6.325	312
727	727	952	0:SP2_SP2_SP3	C[5a]	C[5a]	S	3:3:4:	3:3:4:	3:4:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCOO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]CH)	S(C[5a]C[5a]N[5a])(CH3)(O)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCOO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]CH){2|C<3>,2|H<1>}	S(C[5a]C[5a]N[5a])(CH3)(O)2	132.3955	0.317	2	132.3955	0.101	2	132.3955	0.101	2	132.3955	0.101	2	126.5387	6.821	208	126.4297	6.325	312
727	727	953	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	I	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:I-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(IC[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]I)(C[6a]C[6a]H)	I(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(IC[6a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]I)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	I(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	124.5910	0.887	2	124.5910	0.786	2	124.5910	0.786	2	124.5910	0.786	2	124.5910	0.786	2	124.7352	0.625	5
727	727	953	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:2:	3:3:1:	3:3:	C[5a]-3:S[5a]-2:I-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(IC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H)	I(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(IC[6a]){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H){1|H<1>}	I(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	123.8180	0.000	1	123.8180	0.000	1	123.8180	0.000	1	123.8180	0.000	1	124.8313	0.822	3	124.7352	0.625	5
727	727	953	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:2:	3:3:4:	3:3:	C[5a,6a]-3:C[5a]-3:I-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(IC[6a])	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CH3)	I(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(IC[6a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	I(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	125.3380	0.321	2	125.3380	0.103	2	125.3380	0.103	2	125.3380	0.103	2	124.8313	0.822	3	124.7352	0.625	5
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a,5a]	P[5]	3:3:4:	3:3:2:	3:3:3:1:	C[5a,5a]-3:C[5,5a]-3:P[5]-4:	C[5,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5a,5a]C[5a,5a]S[5a])(C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)	C[5a,5a](C[5,5a]C[5,5a]P[5])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	P[5](C[5,5a]C[5a,5a]C[5,5a])2(C[6a]C[6a]2)(O)	C[5,5a](C[5a,5a]C[5a,5a]S[5a])(C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O){1|S<2>,5|C<3>}	C[5a,5a](C[5,5a]C[5,5a]P[5])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	P[5](C[5,5a]C[5a,5a]C[5,5a])2(C[6a]C[6a]2)(O){2|H<1>,4|C<3>,4|S<2>}	140.2752	0.375	4	140.2752	0.141	4	140.2752	0.141	4	140.0260	0.416	5	140.0260	0.416	5	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a,5a]	P[5]	3:3:4:	3:3:2:	3:3:3:1:	C[5a,5a]-3:C[5,5a]-3:P[5]-4:	C[5,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5,5a]-3:C[5]-3:C[6a]-3:O-1:	C[5,5a](C[5a,5a]C[5a,5a]S[5a])(C[5,5a]S[5a]C[5])(P[5]C[6a]C[5]O)	C[5a,5a](C[5,5a]C[5,5a]P[5])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	P[5](C[5,5a]C[5a,5a]C[5,5a])(C[5]C[5a]C[5])(C[6a]C[6a]2)(O)	C[5,5a](C[5a,5a]C[5a,5a]S[5a])(C[5,5a]S[5a]C[5])(P[5]C[6a]C[5]O){6|C<3>}	C[5a,5a](C[5,5a]C[5,5a]P[5])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|O<1>,2|H<1>,3|C<3>}	P[5](C[5,5a]C[5a,5a]C[5,5a])(C[5]C[5a]C[5])(C[6a]C[6a]2)(O){2|H<1>,2|S<2>,6|C<3>}	139.0290	0.000	1	139.0290	0.000	1	139.0290	0.000	1	140.0260	0.416	5	140.0260	0.416	5	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a,6a]	P[5]	3:3:4:	3:3:3:	3:3:3:1:	C[5a,6a]-3:C[5,5a]-3:P[5]-4:	C[5,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:O-1:	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[5a]O)	C[5a,6a](C[5,5a]C[5,5a]P[5])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[5a]C[5a]N[5a])(O)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[5a]O){1|H<1>,1|N<2>,1|S<2>,4|C<3>}	C[5a,6a](C[5,5a]C[5,5a]P[5])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[5a]C[5a]N[5a])(O){1|H<1>,1|N<2>,1|N<3>,2|S<2>,4|C<3>}	138.2635	0.665	4	138.2635	0.442	4	138.2635	0.442	4	140.8163	11.178	16	140.1402	8.776	23	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a,6a]	P[5]	3:3:4:	3:3:3:	3:3:3:1:	C[5a,6a]-3:C[5,5a]-3:P[5]-4:	C[5,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]N[5a])(P[5]C[5,5a]C[6a]O)	C[5a,6a](C[5,5a]C[5,5a]P[5])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[6a]C[6a]2)(O)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]N[5a])(P[5]C[5,5a]C[6a]O){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	C[5a,6a](C[5,5a]C[5,5a]P[5])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[6a]C[6a]2)(O){2|H<1>,2|N<3>,6|C<3>}	141.2850	0.245	2	141.2850	0.060	2	143.1950	4.901	4	140.8163	11.178	16	140.1402	8.776	23	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a,6a]	P[5]	3:3:4:	3:3:3:	3:3:3:1:	C[5a,6a]-3:C[5,5a]-3:P[5]-4:	C[5,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]O[5a])(P[5]C[5,5a]C[6a]O)	C[5a,6a](C[5,5a]C[5,5a]P[5])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[6a]C[6a]2)(O)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]O[5a])(P[5]C[5,5a]C[6a]O){1|H<1>,1|O<2>,5|C<3>}	C[5a,6a](C[5,5a]C[5,5a]P[5])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[6a]C[6a]2)(O){2|H<1>,2|O<2>,6|C<3>}	145.1050	0.223	2	145.1050	0.050	2	143.1950	4.901	4	140.8163	11.178	16	140.1402	8.776	23	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a,6a]	P[5]	3:3:4:	3:3:3:	3:3:3:1:	C[5a,6a]-3:C[5,5a]-3:P[5]-4:	C[5,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:S-1:	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]O[5a])(P[5]C[5,5a]C[6a]S)	C[5a,6a](C[5,5a]C[5,5a]P[5])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[6a]C[6a]2)(S)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]O[5a])(P[5]C[5,5a]C[6a]S){1|H<1>,1|O<2>,5|C<3>}	C[5a,6a](C[5,5a]C[5,5a]P[5])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H){1|S<1>,2|H<1>,4|C<3>}	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[6a]C[6a]2)(S){2|H<1>,2|O<2>,6|C<3>}	144.4708	0.328	4	144.4708	0.108	4	144.4708	0.108	4	140.8163	11.178	16	140.1402	8.776	23	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a,6a]	P[5]	3:3:4:	3:3:3:	3:3:3:1:	C[5a,6a]-3:C[5,5a]-3:P[5]-4:	C[5,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5,5a]-3:C[5,6a]-3:C[6a]-3:O-1:	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6a]S[5a])(P[5]C[5,6a]C[6a]O)	C[5a,6a](C[5,5a]C[5,5a]P[5])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	P[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6a]S[5a])(P[5]C[5,6a]C[6a]O){1|H<1>,6|C<3>}	C[5a,6a](C[5,5a]C[5,5a]P[5])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	P[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O){1|S<2>,3|H<1>,6|C<3>}	137.2323	0.557	3	137.2323	0.310	3	137.2323	0.310	3	140.8163	11.178	16	140.1402	8.776	23	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a,6a]	P[5]	3:3:4:	3:3:3:	3:3:3:1:	C[5a,6a]-3:C[5,5a]-3:P[5]-4:	C[5,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5,5a]-3:C[5]-3:C[6a]-3:O-1:	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]C[5])(P[5]C[6a]C[5]O)	C[5a,6a](C[5,5a]C[5,5a]P[5])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	P[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5a]C[5])(C[6a]C[6a]2)(O)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]C[5])(P[5]C[6a]C[5]O){1|H<1>,6|C<3>}	C[5a,6a](C[5,5a]C[5,5a]P[5])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	P[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5a]C[5])(C[6a]C[6a]2)(O){1|S<2>,2|H<1>,7|C<3>}	137.6470	0.000	1	137.6470	0.000	1	137.6470	0.000	1	140.8163	11.178	16	140.1402	8.776	23	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a,6a]	P[5]	3:3:4:	3:3:3:	3:3:3:4:	C[5a,6a]-3:C[5,5a]-3:P[5]-4:	C[5,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:C-4:	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]C)	C[5a,6a](C[5,5a]C[5,5a]P[5])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[6a]C[6a]2)(CC[6a]HH)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]C){1|H<1>,1|S<2>,5|C<3>}	C[5a,6a](C[5,5a]C[5,5a]P[5])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[6a]C[6a]2)(CC[6a]HH){2|H<1>,2|S<2>,6|C<3>}	138.4895	0.424	6	138.4895	0.180	6	138.4895	0.180	6	138.5947	0.227	7	140.1402	8.776	23	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a,6a]	P[5]	3:3:4:	3:3:3:	3:3:3:4:	C[5a,6a]-3:C[5,5a]-3:P[5]-4:	C[5,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5,5a]-3:C[5,6a]-3:C[6a]-3:C-4:	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6a]S[5a])(P[5]C[5,6a]C[6a]C)	C[5a,6a](C[5,5a]C[5,5a]P[5])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	P[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CH3)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6a]S[5a])(P[5]C[5,6a]C[6a]C){1|H<1>,6|C<3>}	C[5a,6a](C[5,5a]C[5,5a]P[5])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	P[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CH3){1|S<2>,3|H<1>,6|C<3>}	139.2260	0.000	1	139.2260	0.000	1	139.2260	0.000	1	138.5947	0.227	7	140.1402	8.776	23	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a]	P[5]	3:3:4:	3:3:1:	3:3:4:4:	N[5,5,5a]-3:C[5a]-3:P[5]-4:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5]-3:C-4:C-4:	C[5,5a](N[5,5,5a]C[5,5a]In[5,5])(C[5a]C[5a]H)(P[5]N[5]CC)	C[5a](C[5,5a]N[5,5,5a]P[5])(C[5a]C[5,5a]H)(H)	P[5](C[5,5a]N[5,5,5a]C[5a])(N[5]In[5,5]C[6a])(CCCH)2	C[5,5a](N[5,5,5a]C[5,5a]In[5,5])(C[5a]C[5a]H)(P[5]N[5]CC){2|Cl<1>,1|C<3>,1|H<1>,1|N<3>,1|P<4>}	C[5a](C[5,5a]N[5,5,5a]P[5])(C[5a]C[5,5a]H)(H){1|In<5>,1|N<3>,1|P<4>,2|C<4>}	P[5](C[5,5a]N[5,5,5a]C[5a])(N[5]In[5,5]C[6a])(CCCH)2{2|Cl<1>,1|H<1>,1|N<3>,4|C<3>}	135.5480	0.339	6	135.5480	0.115	6	135.5480	0.115	6	135.5480	0.115	6	138.4624	8.104	42	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a]	P[5]	3:3:4:	3:3:2:	3:3:3:3:	N[5,5a]-3:C[5a]-3:P[5]-4:	C[5,5a]-3:C[6a]-3:N[5a]-2:	C[5,5a]-3:C[6a]-3:C[6a]-3:N[5]-3:	C[5,5a](N[5,5a]N[5a]B[5])(C[5a]C[6a]N[5a])(P[5]C[6a]2N[5])	C[5a](C[5,5a]N[5,5a]P[5])(C[6a]C[6a]2)(N[5a]N[5a])	P[5](C[5,5a]N[5,5a]C[5a])(C[6a]C[6a]2)2(N[5]B[5]H)	C[5,5a](N[5,5a]N[5a]B[5])(C[5a]C[6a]N[5a])(P[5]C[6a]2N[5]){1|H<1>,8|C<3>}	C[5a](C[5,5a]N[5,5a]P[5])(C[6a]C[6a]2)(N[5a]N[5a]){1|B<4>,1|N<3>,2|H<1>,4|C<3>}	P[5](C[5,5a]N[5,5a]C[5a])(C[6a]C[6a]2)2(N[5]B[5]H){2|N<2>,4|H<1>,7|C<3>}	146.7870	0.000	1	146.7870	0.000	1	146.7870	0.000	1	146.7870	0.000	1	138.4624	8.104	42	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a]	P[5]	3:4:3:	3:2:1:	3:3:3:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:S[5a]-2:I-1:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:S-1:	C[5,5a](C[5,5a]C[5,5a]C[5a])(P[5]C[5,5a]C[6a]S)(C[5a]S[5a]I)	C[5a](C[5,5a]C[5,5a]P[5])(S[5a]C[5a])(I)	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(S)	C[5,5a](C[5,5a]C[5,5a]C[5a])(P[5]C[5,5a]C[6a]S)(C[5a]S[5a]I){1|H<1>,4|C<3>}	C[5a](C[5,5a]C[5,5a]P[5])(S[5a]C[5a])(I){1|H<1>,1|S<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(S){2|H<1>,2|I<1>,2|S<2>,4|C<3>}	135.6080	0.460	2	135.6080	0.211	2	135.6080	0.211	2	135.6080	0.211	2	138.4624	8.104	42	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a]	P[5]	3:4:3:	3:3:1:	3:3:3:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:O-1:	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[5a]O)(C[5a]C[5a]H)	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H)	P[5](C[5,5a]C[5,5a]C[5a])2(C[5a]C[5a]N[5a])(O)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[5a]O)(C[5a]C[5a]H){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H){1|O<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[5a]C[5a]N[5a])(O){1|N<2>,1|N<3>,2|C<3>,2|S<2>,3|H<1>}	137.7533	0.526	4	137.7533	0.277	4	137.9207	0.243	6	139.0755	7.695	25	138.4624	8.104	42	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a]	P[5]	3:4:3:	3:3:1:	3:3:3:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:O-1:	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[5a]O)(C[5a]C[5a]H)	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H)	P[5](C[5,5a]C[5,5a]C[5a])2(C[5a]C[5a]S[5a])(O)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[5a]O)(C[5a]C[5a]H){1|H<1>,2|C<3>,2|S<2>}	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H){1|O<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[5a]C[5a]S[5a])(O){2|S<2>,3|H<1>,4|C<3>}	138.2555	0.214	2	138.2555	0.046	2	137.9207	0.243	6	139.0755	7.695	25	138.4624	8.104	42	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a]	P[5]	3:4:3:	3:3:1:	3:3:3:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5,5a]C[5,5a]O[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H)	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]O[5a]Br)(H)	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O)	C[5,5a](C[5,5a]C[5,5a]O[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H){1|Br<1>,1|O<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]O[5a]Br)(H){1|O<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O){2|O<2>,4|C<3>,4|H<1>}	144.6015	0.238	2	144.6015	0.057	2	139.4402	9.608	19	139.0755	7.695	25	138.4624	8.104	42	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a]	P[5]	3:4:3:	3:3:1:	3:3:3:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5,5a]C[5,5a]O[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H)	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]O[5a]Si)(H)	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O)	C[5,5a](C[5,5a]C[5,5a]O[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H){1|Si<4>,1|O<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]O[5a]Si)(H){1|O<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O){2|O<2>,4|C<3>,4|H<1>}	145.5745	0.385	2	145.5745	0.149	2	139.4402	9.608	19	139.0755	7.695	25	138.4624	8.104	42	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a]	P[5]	3:4:3:	3:3:1:	3:3:3:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H)	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]Br)(H)	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H){1|Br<1>,1|S<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]Br)(H){1|O<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O){2|S<2>,4|C<3>,4|H<1>}	136.4060	0.375	2	136.4060	0.140	2	139.4402	9.608	19	139.0755	7.695	25	138.4624	8.104	42	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a]	P[5]	3:4:3:	3:3:1:	3:3:3:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H)	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H)	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a,6a]C[6a])(O)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H){1|O<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a,6a]C[6a])(O){2|S<2>,3|H<1>,5|C<3>}	138.3770	0.638	2	138.3770	0.407	2	139.4402	9.608	19	139.0755	7.695	25	138.4624	8.104	42	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a]	P[5]	3:4:3:	3:3:1:	3:3:3:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H)	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H)	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H){1|O<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O){1|Ir<6>,2|S<2>,3|H<1>,4|C<3>}	138.0060	0.000	1	137.9799	0.370	9	139.4402	9.608	19	139.0755	7.695	25	138.4624	8.104	42	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a]	P[5]	3:4:3:	3:3:1:	3:3:3:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H)	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H)	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H){1|O<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O){1|N<3>,2|S<2>,3|H<1>,4|C<3>}	138.1050	0.720	2	137.9799	0.370	9	139.4402	9.608	19	139.0755	7.695	25	138.4624	8.104	42	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a]	P[5]	3:4:3:	3:3:1:	3:3:3:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H)	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H)	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H){1|O<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O){2|S<2>,4|C<3>,4|H<1>}	137.9338	0.692	6	137.9799	0.370	9	139.4402	9.608	19	139.0755	7.695	25	138.4624	8.104	42	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a]	P[5]	3:4:3:	3:3:1:	3:3:3:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H)	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]Si)(H)	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a,6a]C[6a])(O)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H){1|Si<4>,1|S<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]Si)(H){1|O<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a,6a]C[6a])(O){2|S<2>,3|H<1>,5|C<3>}	138.8130	0.205	2	138.8130	0.042	2	139.4402	9.608	19	139.0755	7.695	25	138.4624	8.104	42	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a]	P[5]	3:4:3:	3:3:1:	3:3:3:4:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:C-4:	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]C)(C[5a]C[5a]H)	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H)	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(CC[6a]HH)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]C)(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H){1|C<4>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(CC[6a]HH){2|S<2>,4|C<3>,4|H<1>}	138.3842	0.395	6	138.3842	0.156	6	138.4051	0.113	8	138.4051	0.113	8	138.4624	8.104	42	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5,5a]	C[5a]	P[5]	3:4:3:	3:3:1:	3:3:3:4:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:C-4:	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]C)(C[5a]C[5a]H)	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H)	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(CH3)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]C)(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H){1|C<4>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(CH3){2|S<2>,4|C<3>,4|H<1>}	138.4680	0.013	2	138.4680	0.000	2	138.4051	0.113	8	138.4051	0.113	8	138.4624	8.104	42	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5a]	C[5a]	P[5]	3:2:4:	3:3:3:	3:4:4:1:	C[5a]-3:S[5a]-2:P[5]-4:	C[5a,6a]-3:C[5a]-3:P[5]-3:	C[5a]-3:C[5]-4:C[5]-4:O-1:	C[5a](C[5a]C[5a,6a]P[5])(S[5a]C[5a,6a])(P[5]C[5]2O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P[5])(P[5]C[5]2)	P[5](C[5a]C[5a]S[5a])(C[5]C[5]CH)2(O)	C[5a](C[5a]C[5a,6a]P[5])(S[5a]C[5a,6a])(P[5]C[5]2O){2|C<3>,2|H<1>,6|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P[5])(P[5]C[5]2){1|O<1>,2|C<3>,3|H<1>,6|C<4>}	P[5](C[5a]C[5a]S[5a])(C[5]C[5]CH)2(O){1|P<3>,2|C<3>,4|H<1>}	128.4920	0.000	1	128.4920	0.000	1	128.4920	0.000	1	128.4920	0.000	1	128.6137	1.327	6	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5a]	C[5a]	P[5]	4:3:2:	3:3:1:	3:3:3:1:	P[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:O-1:	C[5a](P[5]C[5,5a]2O)(C[5a]N[5a]H)(N[5a]N[5a])	C[5a](C[5a]N[5a]P[5])(N[5a]N[5a]C[6])(H)	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[5a]C[5a]N[5a])(O)	C[5a](P[5]C[5,5a]2O)(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,4|C<3>}	C[5a](C[5a]N[5a]P[5])(N[5a]N[5a]C[6])(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[5a]C[5a]N[5a])(O){1|H<1>,1|N<2>,1|N<3>,2|S<2>,4|C<3>}	128.8300	0.639	2	128.8300	0.409	2	128.8300	0.409	2	128.6380	1.655	5	128.6137	1.327	6	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5a]	C[5a]	P[5]	4:3:2:	3:3:1:	3:3:3:1:	P[5]-4:C[5a]-3:N[5a]-2:	N[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:O-1:	C[5a](P[5]C[5,5a]2O)(C[5a]N[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P[5])(H)	P[5](C[5,5a]C[5,5a]C[5a])2(C[5a]C[5a]N[5a])(O)	C[5a](P[5]C[5,5a]2O)(C[5a]N[5a]H)(N[5a]N[5a]){5|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P[5])(H){1|O<1>,4|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[5a]C[5a]N[5a])(O){1|N<2>,1|N<3>,2|C<3>,2|S<2>,3|H<1>}	129.4505	0.883	2	129.4505	0.780	2	129.4505	0.780	2	128.6380	1.655	5	128.6137	1.327	6	138.2955	15.873	76
727	727	955	0:SP2_SP2_SP3	C[5a]	C[5a]	P[5]	4:3:2:	3:3:1:	3:3:3:1:	P[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:O-1:	C[5a](P[5]C[5,5a]2O)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]S[5a]P[5])(C[5a]C[5a]H)(H)	P[5](C[5,5a]C[5,5a]C[5a])2(C[5a]C[5a]S[5a])(O)	C[5a](P[5]C[5,5a]2O)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]S[5a]P[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[5a]C[5a]S[5a])(O){2|S<2>,3|H<1>,4|C<3>}	126.6290	0.000	1	126.6290	0.000	1	126.6290	0.000	1	128.6380	1.655	5	128.6137	1.327	6	138.2955	15.873	76
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:3:4:	3:3:2:	3:3:3:1:	C[5a,5a]-3:C[5,5a]-3:P[5]-4:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5a,5a]C[5a,5a]S[5a])(C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a,5a]P[5])(S[5a]C[5a,5a])	P[5](C[5,5a]C[5a,5a]C[5,5a])2(C[6a]C[6a]2)(O)	C[5,5a](C[5a,5a]C[5a,5a]S[5a])(C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O){1|S<2>,5|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a,5a]P[5])(S[5a]C[5a,5a]){1|O<1>,1|S<2>,4|C<3>}	P[5](C[5,5a]C[5a,5a]C[5,5a])2(C[6a]C[6a]2)(O){2|H<1>,4|C<3>,4|S<2>}	109.1840	1.035	4	109.1840	1.071	4	109.1840	1.071	4	109.1279	0.644	19	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:3:4:	3:3:2:	3:3:3:1:	C[5a,5a]-3:C[5,5a]-3:P[5]-4:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5,5a]-3:C[5]-3:C[6a]-3:O-1:	C[5,5a](C[5a,5a]C[5a,5a]S[5a])(C[5,5a]S[5a]C[5])(P[5]C[6a]C[5]O)	C[5,5a](C[5,5a]C[5a,5a]P[5])(C[5]C[5a]C[5])(S[5a]C[5a,5a])	P[5](C[5,5a]C[5a,5a]C[5,5a])(C[5]C[5a]C[5])(C[6a]C[6a]2)(O)	C[5,5a](C[5a,5a]C[5a,5a]S[5a])(C[5,5a]S[5a]C[5])(P[5]C[6a]C[5]O){6|C<3>}	C[5,5a](C[5,5a]C[5a,5a]P[5])(C[5]C[5a]C[5])(S[5a]C[5a,5a]){1|O<1>,1|S<2>,5|C<3>}	P[5](C[5,5a]C[5a,5a]C[5,5a])(C[5]C[5a]C[5])(C[6a]C[6a]2)(O){2|H<1>,2|S<2>,6|C<3>}	108.2990	0.000	1	108.2990	0.000	1	108.2990	0.000	1	109.1279	0.644	19	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:3:4:	3:3:2:	3:3:3:1:	C[5a,6a]-3:C[5,5a]-3:P[5]-4:	C[5,5a]-3:C[5,5a]-3:O[5a]-2:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]O[5a])(P[5]C[5,5a]C[6a]O)	C[5,5a](C[5,5a]C[5,5a]O[5a])(C[5,5a]C[5a,6a]P[5])(O[5a]C[5a,6a])	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[6a]C[6a]2)(O)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]O[5a])(P[5]C[5,5a]C[6a]O){1|H<1>,1|O<2>,5|C<3>}	C[5,5a](C[5,5a]C[5,5a]O[5a])(C[5,5a]C[5a,6a]P[5])(O[5a]C[5a,6a]){1|O<1>,5|C<3>}	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[6a]C[6a]2)(O){2|H<1>,2|O<2>,6|C<3>}	109.6000	0.124	2	109.6000	0.015	2	109.6000	0.015	2	109.1279	0.644	19	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:3:4:	3:3:2:	3:3:3:1:	C[5a,6a]-3:C[5,5a]-3:P[5]-4:	C[5,5a]-3:C[5,5a]-3:O[5a]-2:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:S-1:	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]O[5a])(P[5]C[5,5a]C[6a]S)	C[5,5a](C[5,5a]C[5,5a]O[5a])(C[5,5a]C[5a,6a]P[5])(O[5a]C[5a,6a])	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[6a]C[6a]2)(S)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]O[5a])(P[5]C[5,5a]C[6a]S){1|H<1>,1|O<2>,5|C<3>}	C[5,5a](C[5,5a]C[5,5a]O[5a])(C[5,5a]C[5a,6a]P[5])(O[5a]C[5a,6a]){1|S<1>,5|C<3>}	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[6a]C[6a]2)(S){2|H<1>,2|O<2>,6|C<3>}	109.7880	0.455	4	109.7880	0.207	4	109.7880	0.207	4	109.1279	0.644	19	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:3:4:	3:3:2:	3:3:3:1:	C[5a,6a]-3:C[5,5a]-3:P[5]-4:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:O-1:	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[5a]O)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a,6a]P[5])(S[5a]C[5a,6a])	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[5a]C[5a]N[5a])(O)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[5a]O){1|H<1>,1|N<2>,1|S<2>,4|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a,6a]P[5])(S[5a]C[5a,6a]){1|O<1>,5|C<3>}	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[5a]C[5a]N[5a])(O){1|H<1>,1|N<2>,1|N<3>,2|S<2>,4|C<3>}	108.2535	0.354	4	108.2535	0.126	4	108.2535	0.126	4	109.1279	0.644	19	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:3:4:	3:3:2:	3:3:3:1:	C[5a,6a]-3:C[5,5a]-3:P[5]-4:	C[5,5a]-3:C[5,6a]-3:S[5a]-2:	C[5,5a]-3:C[5,6a]-3:C[6a]-3:O-1:	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6a]S[5a])(P[5]C[5,6a]C[6a]O)	C[5,5a](C[5,5a]C[5a,6a]P[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a])	P[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6a]S[5a])(P[5]C[5,6a]C[6a]O){1|H<1>,6|C<3>}	C[5,5a](C[5,5a]C[5a,6a]P[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,1|O<1>,5|C<3>}	P[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O){1|S<2>,3|H<1>,6|C<3>}	109.5523	0.393	3	109.5523	0.154	3	109.5523	0.154	3	109.1279	0.644	19	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:3:4:	3:3:2:	3:3:3:1:	C[5a,6a]-3:C[5,5a]-3:P[5]-4:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5,5a]-3:C[5]-3:C[6a]-3:O-1:	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]C[5])(P[5]C[6a]C[5]O)	C[5,5a](C[5,5a]C[5a,6a]P[5])(C[5]C[5a]C[5])(S[5a]C[5a,6a])	P[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5a]C[5])(C[6a]C[6a]2)(O)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]C[5])(P[5]C[6a]C[5]O){1|H<1>,6|C<3>}	C[5,5a](C[5,5a]C[5a,6a]P[5])(C[5]C[5a]C[5])(S[5a]C[5a,6a]){1|O<1>,6|C<3>}	P[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5a]C[5])(C[6a]C[6a]2)(O){1|S<2>,2|H<1>,7|C<3>}	108.3730	0.000	1	108.3730	0.000	1	108.3730	0.000	1	109.1279	0.644	19	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:3:4:	3:3:2:	3:3:3:4:	C[5a,6a]-3:C[5,5a]-3:P[5]-4:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:C-4:	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]C)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a,6a]P[5])(S[5a]C[5a,6a])	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[6a]C[6a]2)(CC[6a]HH)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]C){1|H<1>,1|S<2>,5|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a,6a]P[5])(S[5a]C[5a,6a]){1|C<4>,5|C<3>}	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[6a]C[6a]2)(CC[6a]HH){2|H<1>,2|S<2>,6|C<3>}	108.0422	0.374	6	108.0422	0.140	6	108.0422	0.140	6	107.9497	0.176	7	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:3:4:	3:3:2:	3:3:3:4:	C[5a,6a]-3:C[5,5a]-3:P[5]-4:	C[5,5a]-3:C[5,6a]-3:S[5a]-2:	C[5,5a]-3:C[5,6a]-3:C[6a]-3:C-4:	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6a]S[5a])(P[5]C[5,6a]C[6a]C)	C[5,5a](C[5,5a]C[5a,6a]P[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a])	P[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CH3)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,6a]S[5a])(P[5]C[5,6a]C[6a]C){1|H<1>,6|C<3>}	C[5,5a](C[5,5a]C[5a,6a]P[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a]){1|C<4>,1|H<1>,5|C<3>}	P[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CH3){1|S<2>,3|H<1>,6|C<3>}	107.3950	0.000	1	107.3950	0.000	1	107.3950	0.000	1	107.9497	0.176	7	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:3:4:	3:3:3:	3:3:3:1:	C[5a,6a]-3:C[5,5a]-3:P[5]-4:	C[5,5a]-3:C[5,5a]-3:N[5a]-3:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]N[5a])(P[5]C[5,5a]C[6a]O)	C[5,5a](C[5,5a]C[5,5a]N[5a])(C[5,5a]C[5a,6a]P[5])(N[5a]C[5a,6a]C)	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[6a]C[6a]2)(O)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]N[5a])(P[5]C[5,5a]C[6a]O){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	C[5,5a](C[5,5a]C[5,5a]N[5a])(C[5,5a]C[5a,6a]P[5])(N[5a]C[5a,6a]C){1|C<4>,1|O<1>,5|C<3>}	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[6a]C[6a]2)(O){2|H<1>,2|N<3>,6|C<3>}	111.4655	0.177	2	111.4655	0.032	2	111.4655	0.032	2	111.4655	0.032	2	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:4:2:	3:3:3:	3:3:3:1:	C[5,5a]-3:P[5]-4:S[5a]-2:	C[5a,6a]-3:C[5,5a]-3:C[5,5a]-3:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5,5a]C[5a,6a]C[5,5a])(P[5]C[5,5a]C[6a]O)(S[5a]C[5a,6a])	C[5,5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5,5a]C[5a,6a]C[5,5a])(C[5,5a]S[5a]P[5])	P[5](C[5,5a]C[5,5a]S[5a])2(C[6a]C[6a]2)(O)	C[5,5a](C[5,5a]C[5a,6a]C[5,5a])(P[5]C[5,5a]C[6a]O)(S[5a]C[5a,6a]){1|S<2>,5|C<3>}	C[5,5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5,5a]C[5a,6a]C[5,5a])(C[5,5a]S[5a]P[5]){1|O<1>,1|S<2>,6|C<3>}	P[5](C[5,5a]C[5,5a]S[5a])2(C[6a]C[6a]2)(O){2|H<1>,6|C<3>}	112.0880	1.158	2	112.0880	1.342	2	112.0880	1.342	2	112.0880	1.342	2	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:4:3:	3:3:2:	3:3:3:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:O[5a]-2:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5,5a]C[5,5a]O[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]O[5a])(C[5,5a]C[5a]P[5])(O[5a]C[5a])	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O)	C[5,5a](C[5,5a]C[5,5a]O[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H){1|Br<1>,1|O<2>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]O[5a])(C[5,5a]C[5a]P[5])(O[5a]C[5a]){1|Br<1>,1|H<1>,1|O<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O){2|O<2>,4|C<3>,4|H<1>}	109.5860	0.157	2	109.3662	0.073	4	109.3662	0.073	4	109.2878	0.133	26	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:4:3:	3:3:2:	3:3:3:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:O[5a]-2:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5,5a]C[5,5a]O[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]O[5a])(C[5,5a]C[5a]P[5])(O[5a]C[5a])	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O)	C[5,5a](C[5,5a]C[5,5a]O[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H){1|Si<4>,1|O<2>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]O[5a])(C[5,5a]C[5a]P[5])(O[5a]C[5a]){1|Si<4>,1|H<1>,1|O<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O){2|O<2>,4|C<3>,4|H<1>}	109.1465	0.036	2	109.3662	0.073	4	109.3662	0.073	4	109.2878	0.133	26	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:4:3:	3:3:2:	3:3:3:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:O-1:	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[5a]O)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a])	P[5](C[5,5a]C[5,5a]C[5a])2(C[5a]C[5a]N[5a])(O)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[5a]O)(C[5a]C[5a]H){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a]){1|O<1>,2|H<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[5a]C[5a]N[5a])(O){1|N<2>,1|N<3>,2|C<3>,2|S<2>,3|H<1>}	109.4025	0.075	4	109.4025	0.006	4	109.3007	0.043	6	109.2878	0.133	26	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:4:3:	3:3:2:	3:3:3:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:O-1:	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[5a]O)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a])	P[5](C[5,5a]C[5,5a]C[5a])2(C[5a]C[5a]S[5a])(O)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[5a]O)(C[5a]C[5a]H){1|H<1>,2|C<3>,2|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a]){1|O<1>,2|H<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[5a]C[5a]S[5a])(O){2|S<2>,3|H<1>,4|C<3>}	109.0970	0.274	2	109.0970	0.075	2	109.3007	0.043	6	109.2878	0.133	26	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:4:3:	3:3:2:	3:3:3:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a])	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a,6a]C[6a])(O)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a]){1|O<1>,2|H<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a,6a]C[6a])(O){2|S<2>,3|H<1>,5|C<3>}	109.2105	0.575	2	109.3280	0.131	4	109.2634	0.190	16	109.2878	0.133	26	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:4:3:	3:3:2:	3:3:3:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a])	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a,6a]C[6a])(O)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H){1|Si<4>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a]){1|Si<4>,1|H<1>,1|O<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a,6a]C[6a])(O){2|S<2>,3|H<1>,5|C<3>}	109.4455	0.080	2	109.3280	0.131	4	109.2634	0.190	16	109.2878	0.133	26	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:4:3:	3:3:2:	3:3:3:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a])	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H){1|Br<1>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a]){1|Br<1>,1|H<1>,1|O<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O){2|S<2>,4|C<3>,4|H<1>}	109.4965	0.240	2	109.3315	0.137	11	109.2634	0.190	16	109.2878	0.133	26	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:4:3:	3:3:2:	3:3:3:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a])	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a]){1|O<1>,2|H<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O){1|Ir<6>,2|S<2>,3|H<1>,4|C<3>}	109.5810	0.000	1	109.3315	0.137	11	109.2634	0.190	16	109.2878	0.133	26	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:4:3:	3:3:2:	3:3:3:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a])	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a]){1|O<1>,2|H<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O){1|N<3>,2|S<2>,3|H<1>,4|C<3>}	109.3290	0.443	2	109.3315	0.137	11	109.2634	0.190	16	109.2878	0.133	26	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:4:3:	3:3:2:	3:3:3:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a])	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a]){1|O<1>,2|H<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O){2|S<2>,4|C<3>,4|H<1>}	109.2358	0.435	6	109.3315	0.137	11	109.2634	0.190	16	109.2878	0.133	26	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:4:3:	3:3:2:	3:3:3:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]Ir)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a])	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]Ir){1|S<2>,4|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a]){1|Ir<6>,1|O<1>,4|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(O){1|Ir<6>,2|S<2>,3|H<1>,4|C<3>}	108.2550	0.000	1	108.2550	0.000	1	109.2634	0.190	16	109.2878	0.133	26	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:4:3:	3:3:2:	3:3:3:4:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:C-4:	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]C)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a])	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(CC[6a]HH)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]C)(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(CC[6a]HH){2|S<2>,4|C<3>,4|H<1>}	108.1663	0.184	6	108.1663	0.034	6	108.1674	0.051	8	108.1674	0.051	8	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:4:3:	3:3:2:	3:3:3:4:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:C-4:	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]C)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a])	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(CH3)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]C)(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(CH3){2|S<2>,4|C<3>,4|H<1>}	108.1705	0.431	2	108.1705	0.185	2	108.1674	0.051	8	108.1674	0.051	8	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:S-1:	C[5,5a](C[5,5a]C[5,5a]C[5a])(P[5]C[5,5a]C[6a]S)(C[5a]S[5a]I)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]C[5a]P[5])(C[5a]S[5a]H)	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(S)	C[5,5a](C[5,5a]C[5,5a]C[5a])(P[5]C[5,5a]C[6a]S)(C[5a]S[5a]I){1|H<1>,4|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]C[5a]P[5])(C[5a]S[5a]H){1|H<1>,1|I<1>,1|S<1>,1|S<2>,2|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(S){2|H<1>,2|I<1>,2|S<2>,4|C<3>}	111.3355	0.032	2	111.3355	0.001	2	111.3355	0.001	2	112.4660	1.706	4	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,5a]	C[5,5a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,5a]-3:P[5]-4:N[5a]-3:	C[5,5a]-3:C[5a,6a]-3:C[5,5a]-3:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5,5a]C[5a,6a]C[5,5a])(P[5]C[5,5a]C[6a]O)(N[5a]C[5a,6a]C)	C[5,5a](C[5,5a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]P[5])	P[5](C[5,5a]C[5,5a]N[5a])2(C[6a]C[6a]2)(O)	C[5,5a](C[5,5a]C[5a,6a]C[5,5a])(P[5]C[5,5a]C[6a]O)(N[5a]C[5a,6a]C){1|N<3>,5|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]P[5]){1|C<4>,1|H<1>,1|N<3>,1|O<1>,5|C<3>}	P[5](C[5,5a]C[5,5a]N[5a])2(C[6a]C[6a]2)(O){2|C<4>,2|H<1>,6|C<3>}	113.5965	0.063	2	113.5965	0.004	2	113.5965	0.004	2	112.4660	1.706	4	109.3069	1.663	68	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,5,6a]-3:P[5]-4:C[6a]-3:	C[5,5,6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-1:	C[5,6a](C[5,5,6a]C[5,5,6a]C[5,6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a]H)	C[5,5,6a](C[5,5,6a]C[5,6a]2)(C[5,6a]C[6a]P[5])2	P[5](C[5,6a]C[5,5,6a]C[6a])2(C[6a]C[6a]2)(O)	C[5,6a](C[5,5,6a]C[5,5,6a]C[5,6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a]H){1|N<3>,1|P<4>,5|C<3>}	C[5,5,6a](C[5,5,6a]C[5,6a]2)(C[5,6a]C[6a]P[5])2{2|H<1>,2|O<1>,5|C<3>}	P[5](C[5,6a]C[5,5,6a]C[6a])2(C[6a]C[6a]2)(O){4|H<1>,6|C<3>}	106.1740	0.013	2	106.1740	0.000	2	106.1740	0.000	2	106.1740	0.000	2	106.1740	0.000	2	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6,6a]	P[5]	3:3:4:	3:3:3:	3:2:4:4:	C[5,6,6a]-3:C[6a]-3:P[5]-4:	C[5,6]-3:C[5,6a]-3:C[6,6a]-3:	C[5,6a]-3:N[5]-2:C-4:C-4:	C[5,6a](C[5,6,6a]C[6,6a]C[5,6])(C[6a]C[6a]H)(P[5]N[5]CC)	C[5,6,6a](C[5,6]C[6,6a]N[5])(C[5,6a]C[6a]P[5])(C[6,6a]C[6a]C[6])	P[5](C[5,6a]C[5,6,6a]C[6a])(N[5]C[5,6])(CCCH)2	C[5,6a](C[5,6,6a]C[6,6a]C[5,6])(C[6a]C[6a]H)(P[5]N[5]CC){1|C<4>,1|H<1>,2|C<3>}	C[5,6,6a](C[5,6]C[6,6a]N[5])(C[5,6a]C[6a]P[5])(C[6,6a]C[6a]C[6]){2|H<1>,3|C<3>,4|C<4>}	P[5](C[5,6a]C[5,6,6a]C[6a])(N[5]C[5,6])(CCCH)2{1|H<1>,3|C<3>}	104.2980	0.000	1	104.2980	0.000	1	104.2980	0.000	1	104.2980	0.000	1	104.2980	0.000	1	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:2:3:1:	C[5,6a,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:S[5]-2:N-3:O-1:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]S[5]NO)	C[5,6a,6a](C[5,6a]C[6a]P[5])(C[5,6a]C[6a]S[5])(C[6a,6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a])(S[5]C[5,6a])(NCC)(O)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]S[5]NO){1|H<1>,3|C<3>}	C[5,6a,6a](C[5,6a]C[6a]P[5])(C[5,6a]C[6a]S[5])(C[6a,6a]C[6a]2){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(S[5]C[5,6a])(NCC)(O){1|H<1>,3|C<3>}	114.3580	0.000	1	114.3580	0.000	1	114.3580	0.000	1	114.3580	0.000	1	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:2:4:4:	C[5,6a,6a]-3:C[6a]-3:P[5]-4:	C[5,6a,6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:P[5]-2:C-4:C-4:	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]CC)	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]P[5])2	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a])(CCCH)2	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]CC){1|H<1>,3|C<3>}	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]P[5])2{2|C<3>,2|H<1>,4|C<4>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a])(CCCH)2{1|H<1>,3|C<3>}	110.9620	0.000	1	110.9620	0.000	1	110.9620	0.000	1	110.9620	0.000	1	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:3:3:1:	C[5,6a,6a]-3:C[6a,6a]-3:P[5]-4:	C[5a,6a,6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:S-1:	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(P[5]C[6a]C[5]S)	C[5,6a,6a](C[5a,6a,6a]C[5a,6a]2)(C[5,6a]C[5a,6a]C[5])(C[5,6a]C[6a,6a]P[5])	P[5](C[5,6a]C[5,6a,6a]C[6a,6a])(C[5]C[5,6a]C[6a])(C[6a]C[6a]2)(S)	C[5,6a](C[5,6a,6a]C[5a,6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(P[5]C[6a]C[5]S){1|H<1>,8|C<3>}	C[5,6a,6a](C[5a,6a,6a]C[5a,6a]2)(C[5,6a]C[5a,6a]C[5])(C[5,6a]C[6a,6a]P[5]){1|S<1>,1|S<2>,7|C<3>}	P[5](C[5,6a]C[5,6a,6a]C[6a,6a])(C[5]C[5,6a]C[6a])(C[6a]C[6a]2)(S){2|H<1>,8|C<3>}	107.1880	0.000	1	107.1880	0.000	1	107.1880	0.000	1	110.9200	27.856	2	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:3:3:1:	C[5,6a,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:P[5]-3:N-3:O-1:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]NO)	C[5,6a,6a](C[5,6a]C[6a]P[5])2(C[6a,6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]P[5])(NCC)(O)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]NO){1|H<1>,1|P<3>,3|C<3>}	C[5,6a,6a](C[5,6a]C[6a]P[5])2(C[6a,6a]C[6a]2){1|N<3>,1|O<1>,1|P<3>,2|C<3>,4|H<1>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]P[5])(NCC)(O){1|H<1>,1|P<4>,4|C<3>}	114.6520	0.000	1	114.6520	0.000	1	114.6520	0.000	1	110.9200	27.856	2	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:3:3:2:	C[5,6a,6a]-3:C[6a,6a]-3:P[5]-4:	C[5,6a,6a]-3:C[5,6a]-3:C[3x6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:S-2:	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[3x6a])(C[6a,6a]C[6a,6a]C[6a])(P[5]C[5,6a]C[6a]S)	C[5,6a,6a](C[5,6a,6a]C[3x6a]C[5,6a])(C[5,6a]C[6a,6a]P[5])(C[3x6a]C[6a,6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a,6a])2(C[6a]C[6a]2)(SC)	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[3x6a])(C[6a,6a]C[6a,6a]C[6a])(P[5]C[5,6a]C[6a]S){1|H<1>,8|C<3>}	C[5,6a,6a](C[5,6a,6a]C[3x6a]C[5,6a])(C[5,6a]C[6a,6a]P[5])(C[3x6a]C[6a,6a]2){1|S<2>,8|C<3>}	P[5](C[5,6a]C[5,6a,6a]C[6a,6a])2(C[6a]C[6a]2)(SC){2|H<1>,8|C<3>}	107.1790	0.028	2	107.1790	0.001	2	107.1790	0.001	2	107.1790	0.001	2	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:3:3:3:	C[5,6a,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:P[5]-3:N-3:N-3:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]NN)	C[5,6a,6a](C[5,6a]C[6a]P[5])2(C[6a,6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]I)(NCC)2	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]NN){1|H<1>,1|I<1>,3|C<3>}	C[5,6a,6a](C[5,6a]C[6a]P[5])2(C[6a,6a]C[6a]2){1|I<1>,2|C<3>,2|N<3>,4|H<1>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]I)(NCC)2{1|H<1>,3|C<3>}	112.9240	0.000	1	112.9240	0.000	1	112.1737	0.683	3	112.1737	0.683	3	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:3:3:3:	C[5,6a,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:P[5]-3:N-3:N-3:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]NN)	C[5,6a,6a](C[5,6a]C[6a]P[5])2(C[6a,6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]N)(NCC)2	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]NN){1|H<1>,1|N<3>,3|C<3>}	C[5,6a,6a](C[5,6a]C[6a]P[5])2(C[6a,6a]C[6a]2){2|C<3>,3|N<3>,4|H<1>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]N)(NCC)2{1|H<1>,3|C<3>}	111.2880	0.000	1	111.2880	0.000	1	112.1737	0.683	3	112.1737	0.683	3	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:3:3:3:	C[5,6a,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:P[5]-3:N-3:N-3:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]NN)	C[5,6a,6a](C[5,6a]C[6a]P[5])2(C[6a,6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]P[5])(NCC)2	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]NN){1|H<1>,1|P<3>,3|C<3>}	C[5,6a,6a](C[5,6a]C[6a]P[5])2(C[6a,6a]C[6a]2){1|P<3>,2|C<3>,2|N<3>,4|H<1>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]P[5])(NCC)2{1|H<1>,1|P<4>,4|C<3>}	112.3090	0.000	1	112.3090	0.000	1	112.1737	0.683	3	112.1737	0.683	3	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:3:4:4:	C[5,6a,6a]-3:C[6a]-3:P[5]-4:	C[5,6a,6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:P[5]-3:C-4:C-4:	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]CC)	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]P[5])2	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]C[6a])(CCCH)2	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]CC){1|H<1>,4|C<3>}	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]P[5])2{2|H<1>,3|C<3>,4|C<4>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]C[6a])(CCCH)2{1|H<1>,5|C<3>}	111.0500	0.000	1	111.0500	0.000	1	109.9295	2.511	2	109.9194	1.085	5	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:3:4:4:	C[5,6a,6a]-3:C[6a]-3:P[5]-4:	C[5,6a,6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:P[5]-3:C-4:C-4:	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]CC)	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]P[5])2	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]Te)(CCCH)2	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]CC){1|Te<1>,1|H<1>,3|C<3>}	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]P[5])2{1|Te<1>,2|C<3>,2|H<1>,4|C<4>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]Te)(CCCH)2{1|H<1>,3|C<3>}	108.8090	0.000	1	108.8090	0.000	1	109.9295	2.511	2	109.9194	1.085	5	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:3:4:4:	C[5,6a,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:B[5]-3:C-4:C-4:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]B[5]CC)	C[5,6a,6a](C[5,6a]C[6a]B[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]C[6])(CCCH)2	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]B[5]CC){1|C<4>,1|H<1>,3|C<3>}	C[5,6a,6a](C[5,6a]C[6a]B[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2){2|C<3>,3|C<4>,4|H<1>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]C[6])(CCCH)2{2|C<4>,2|H<1>,3|C<3>}	109.7630	0.000	1	109.7630	0.000	1	109.9127	0.915	3	109.9194	1.085	5	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:3:4:4:	C[5,6a,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:B[5]-3:C-4:C-4:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]B[5]CC)	C[5,6a,6a](C[5,6a]C[6a]B[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]C[6a])(CCCH)2	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]B[5]CC){1|H<1>,4|C<3>}	C[5,6a,6a](C[5,6a]C[6a]B[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2){2|C<4>,3|C<3>,4|H<1>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]C[6a])(CCCH)2{1|H<1>,5|C<3>}	109.0400	0.000	1	109.0400	0.000	1	109.9127	0.915	3	109.9194	1.085	5	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:3:4:4:	C[5,6a,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:B[5]-3:C-4:C-4:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]B[5]CC)	C[5,6a,6a](C[5,6a]C[6a]B[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]N)(CCCH)2	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]B[5]CC){1|H<1>,1|N<3>,3|C<3>}	C[5,6a,6a](C[5,6a]C[6a]B[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]N)(CCCH)2{1|H<1>,3|C<3>}	110.9350	0.000	1	110.9350	0.000	1	109.9127	0.915	3	109.9194	1.085	5	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:4:1:1:	C[5,6a,6a]-3:C[6a,6a]-3:P[5]-4:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:P[5]-4:O-1:S-1:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(P[5]P[5]OS)	C[5,6a,6a](C[5,6a]C[6a,6a]P[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a,6a])(P[5]C[5,6a]CC)(O)(S)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(P[5]P[5]OS){1|P<4>,2|C<4>,5|C<3>}	C[5,6a,6a](C[5,6a]C[6a,6a]P[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2){1|O<1>,1|S<1>,2|C<4>,3|C<3>,3|H<1>}	P[5](C[5,6a]C[5,6a,6a]C[6a,6a])(P[5]C[5,6a]CC)(O)(S){4|C<3>}	113.1210	0.000	1	113.1210	0.000	1	113.1210	0.000	1	114.5002	2.226	4	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:4:1:1:	C[5,6a,6a]-3:C[6a,6a]-3:P[5]-4:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:P[5]-4:Se-1:O-1:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(P[5]P[5]SeO)	C[5,6a,6a](C[5,6a]C[6a,6a]P[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a,6a])(P[5]C[5,6a]CC)(Se)(O)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(P[5]P[5]SeO){1|P<4>,2|C<4>,5|C<3>}	C[5,6a,6a](C[5,6a]C[6a,6a]P[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2){1|Se<1>,1|O<1>,2|C<4>,3|C<3>,3|H<1>}	P[5](C[5,6a]C[5,6a,6a]C[6a,6a])(P[5]C[5,6a]CC)(Se)(O){4|C<3>}	113.3800	0.000	1	113.3800	0.000	1	113.3800	0.000	1	114.5002	2.226	4	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:4:1:1:	C[5,6a,6a]-3:C[6a]-3:P[5]-4:	C[5,6a,6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:P[5]-4:S-1:S-1:	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]SS)	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]P[5])2	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]CC)(S)2	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]SS){1|H<1>,2|C<4>,3|C<3>}	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]P[5])2{2|C<3>,2|H<1>,2|S<1>,4|C<4>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]CC)(S)2{1|H<1>,3|C<3>}	115.7500	0.629	2	115.7500	0.396	2	115.7500	0.396	2	114.5002	2.226	4	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:4:4:4:	C[5,6a,6a]-3:C[6a]-3:P[5]-4:	C[5,6a,6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:P[5]-4:C-4:C-4:	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]CC)	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]P[5])2	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]C[6a]Mo)(CCCH)2	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]CC){1|Mo<6>,1|H<1>,4|C<3>}	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]P[5])2{1|Mo<6>,2|H<1>,3|C<3>,4|C<4>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]C[6a]Mo)(CCCH)2{1|H<1>,5|C<3>}	111.9560	0.000	1	111.9560	0.000	1	111.6928	0.742	4	111.8428	2.574	9	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:4:4:4:	C[5,6a,6a]-3:C[6a]-3:P[5]-4:	C[5,6a,6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:P[5]-4:C-4:C-4:	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]CC)	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]P[5])2	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]SS)(CCCH)2	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]CC){1|H<1>,2|S<1>,3|C<3>}	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]P[5])2{2|C<3>,2|H<1>,2|S<1>,4|C<4>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]SS)(CCCH)2{1|H<1>,3|C<3>}	111.0345	0.424	2	111.0345	0.179	2	111.6928	0.742	4	111.8428	2.574	9	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:4:4:4:	C[5,6a,6a]-3:C[6a]-3:P[5]-4:	C[5,6a,6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:P[5]-4:C-4:C-4:	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]CC)	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]P[5])2	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]Se2)(CCCH)2	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]CC){2|Se<1>,1|H<1>,3|C<3>}	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]P[5])2{2|Se<1>,2|C<3>,2|H<1>,4|C<4>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]Se2)(CCCH)2{1|H<1>,3|C<3>}	112.7460	0.000	1	112.7460	0.000	1	111.6928	0.742	4	111.8428	2.574	9	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:4:4:4:	C[5,6a,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:B[5]-4:C-4:C-4:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]B[5]CC)	C[5,6a,6a](C[5,6a]C[6a]B[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]C[6a]2)(CCCH)2	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]B[5]CC){1|H<1>,5|C<3>}	C[5,6a,6a](C[5,6a]C[6a]B[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2){2|C<4>,4|C<3>,4|H<1>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]C[6a]2)(CCCH)2{1|H<1>,7|C<3>}	111.4260	0.000	1	111.4260	0.000	1	110.7425	0.934	2	111.8428	2.574	9	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:4:4:4:	C[5,6a,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:B[5]-4:C-4:C-4:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]B[5]CC)	C[5,6a,6a](C[5,6a]C[6a]B[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]HN)(CCCH)2	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]B[5]CC){1|N<3>,2|H<1>,3|C<3>}	C[5,6a,6a](C[5,6a]C[6a]B[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2){1|N<3>,2|C<3>,2|C<4>,5|H<1>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]HN)(CCCH)2{1|H<1>,3|C<3>}	110.0590	0.000	1	110.0590	0.000	1	110.7425	0.934	2	111.8428	2.574	9	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:4:4:4:	C[5,6a,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:C[5]-4:C-4:B-4:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]C[5]BC)	C[5,6a,6a](C[5,6a]C[6a]C[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH)(CC[5]HH)(BH3)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]C[5]BC){3|C<3>,3|H<1>}	C[5,6a,6a](C[5,6a]C[6a]C[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2){1|B<4>,1|C<4>,2|C<3>,6|H<1>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH)(CC[5]HH)(BH3){1|H<1>,3|C<3>}	109.9120	0.000	1	109.9120	0.000	1	109.9120	0.000	1	111.8428	2.574	9	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:4:4:4:	C[5,6a,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:P[5]-4:C-4:C-4:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]CC)	C[5,6a,6a](C[5,6a]C[6a,6a]P[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]OS)(CCCH)2	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]CC){1|H<1>,1|O<1>,1|S<1>,3|C<3>}	C[5,6a,6a](C[5,6a]C[6a,6a]P[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2){1|O<1>,1|S<1>,2|C<4>,3|C<3>,3|H<1>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]OS)(CCCH)2{1|H<1>,3|C<3>}	114.2180	0.000	1	114.2180	0.000	1	114.2085	0.000	2	111.8428	2.574	9	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:3:4:	3:3:3:	3:4:4:4:	C[5,6a,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:P[5]-4:C-4:C-4:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]CC)	C[5,6a,6a](C[5,6a]C[6a,6a]P[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]SeO)(CCCH)2	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(P[5]P[5]CC){1|Se<1>,1|H<1>,1|O<1>,3|C<3>}	C[5,6a,6a](C[5,6a]C[6a,6a]P[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2){1|Se<1>,1|O<1>,2|C<4>,3|C<3>,3|H<1>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]SeO)(CCCH)2{1|H<1>,3|C<3>}	114.1990	0.000	1	114.1990	0.000	1	114.2085	0.000	2	111.8428	2.574	9	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:4:3:	3:3:3:	3:2:3:3:	C[5,6a,6a]-3:P[5]-4:C[6a]-3:	C[5,6a,6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:As[5]-2:C[6a]-3:C[6a]-3:	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(P[5]As[5]C[6a]2)(C[6a]C[6a]H)	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]As[5]C[6a])(C[5,6a]C[6a]P[5])	P[5](C[5,6a]C[5,6a,6a]C[6a])(As[5]C[5,6a])(C[6a]C[6a]2)2	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(P[5]As[5]C[6a]2)(C[6a]C[6a]H){1|H<1>,7|C<3>}	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]As[5]C[6a])(C[5,6a]C[6a]P[5]){2|C<4>,2|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(As[5]C[5,6a])(C[6a]C[6a]2)2{5|H<1>,7|C<3>}	112.7290	0.000	1	112.7290	0.000	1	112.7290	0.000	1	112.7290	0.000	1	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:4:3:	3:3:3:	3:2:4:4:	C[5,6a,6a]-3:P[5]-4:C[6a]-3:	C[5,6a,6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:As[5]-2:C-4:C-4:	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(P[5]As[5]CC)(C[6a]C[6a]H)	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]As[5]C[6a])(C[5,6a]C[6a]P[5])	P[5](C[5,6a]C[5,6a,6a]C[6a])(As[5]C[5,6a])(CCCH)2	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(P[5]As[5]CC)(C[6a]C[6a]H){1|H<1>,3|C<3>}	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]As[5]C[6a])(C[5,6a]C[6a]P[5]){2|C<3>,2|H<1>,4|C<4>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(As[5]C[5,6a])(CCCH)2{1|H<1>,3|C<3>}	111.5360	0.051	2	111.5360	0.003	2	111.5360	0.003	2	111.5360	0.003	2	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:4:3:	3:3:3:	3:3:2:1:	C[5,6a,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:P[5]-3:O-2:Se-1:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(P[5]P[5]SeO)(C[6a]C[6a]H)	C[5,6a,6a](C[5,6a]C[6a]P[5])2(C[6a,6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]P[5])(OC)(Se)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(P[5]P[5]SeO)(C[6a]C[6a]H){1|H<1>,1|P<3>,3|C<3>}	C[5,6a,6a](C[5,6a]C[6a]P[5])2(C[6a,6a]C[6a]2){1|Se<1>,1|O<2>,1|P<3>,2|C<3>,4|H<1>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]P[5])(OC)(Se){1|H<1>,1|P<4>,4|C<3>}	113.5880	0.000	1	113.5880	0.000	1	113.5880	0.000	1	113.5880	0.000	1	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a,6a]-3:P[5]-4:C[6a]-3:	C[5,6a,6a]-3:C[5,6a,6a]-3:C[5,6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:S-1:	C[5,6a](C[5,6a,6a]C[5,6a,6a]2)(P[5]C[5,6a]C[6a]S)(C[6a]C[6a]O)	C[5,6a,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,6a]C[6a]P[5])	P[5](C[5,6a]C[5,6a,6a]C[6a])2(C[6a]C[6a]2)(S)	C[5,6a](C[5,6a,6a]C[5,6a,6a]2)(P[5]C[5,6a]C[6a]S)(C[6a]C[6a]O){1|O<2>,6|C<3>}	C[5,6a,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(C[5,6a,6a]C[6a,6a]C[5,6a])(C[5,6a]C[6a]P[5]){1|O<2>,1|P<4>,1|S<1>,6|C<3>}	P[5](C[5,6a]C[5,6a,6a]C[6a])2(C[6a]C[6a]2)(S){2|H<1>,2|O<2>,6|C<3>}	105.4030	0.247	2	105.4030	0.061	2	106.1175	0.465	8	106.7653	2.229	10	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a,6a]-3:P[5]-4:C[6a]-3:	C[5,6a,6a]-3:C[5,6a,6a]-3:C[5,6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:S-1:	C[5,6a](C[5,6a,6a]C[5,6a,6a]2)(P[5]C[5,6a]C[6a]S)(C[6a]C[6a]O)	C[5,6a,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])2(C[5,6a]C[6a]P[5])	P[5](C[5,6a]C[5,6a,6a]C[6a])2(C[6a]C[6a]2)(S)	C[5,6a](C[5,6a,6a]C[5,6a,6a]2)(P[5]C[5,6a]C[6a]S)(C[6a]C[6a]O){1|O<2>,6|C<3>}	C[5,6a,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])2(C[5,6a]C[6a]P[5]){1|O<2>,1|P<4>,1|S<1>,6|C<3>}	P[5](C[5,6a]C[5,6a,6a]C[6a])2(C[6a]C[6a]2)(S){2|H<1>,2|O<2>,6|C<3>}	106.3557	0.606	6	106.3557	0.367	6	106.1175	0.465	8	106.7653	2.229	10	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a,6a]-3:P[5]-4:C[6a]-3:	C[5,6a,6a]-3:C[6a,6a]-3:C[5,6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:S-1:	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[6a,6a])(P[5]C[5,6a]C[6a]S)(C[6a]C[6a]O)	C[5,6a,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]P[5])	P[5](C[5,6a]C[5,6a,6a]C[6a])2(C[6a]C[6a]2)(S)	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[6a,6a])(P[5]C[5,6a]C[6a]S)(C[6a]C[6a]O){1|O<2>,6|C<3>}	C[5,6a,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]P[5]){1|H<1>,1|O<2>,1|S<1>,6|C<3>}	P[5](C[5,6a]C[5,6a,6a]C[6a])2(C[6a]C[6a]2)(S){2|H<1>,2|O<2>,6|C<3>}	109.3565	0.151	2	109.3565	0.023	2	109.3565	0.023	2	106.7653	2.229	10	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:3:	C[5,6a,6a]-3:P[5]-4:C[6a]-3:	C[5,6a,6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:P[5]-3:C[6a]-3:C[6a]-3:	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(P[5]C[6a]2P[5])(C[6a]C[6a]H)	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]P[5])2	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]Cl)(C[6a]C[6a]2)2	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(P[5]C[6a]2P[5])(C[6a]C[6a]H){1|Cl<1>,1|H<1>,7|C<3>}	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]P[5])2{1|Cl<1>,2|C<4>,2|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]Cl)(C[6a]C[6a]2)2{5|H<1>,7|C<3>}	110.7190	0.000	1	110.7190	0.000	1	110.7190	0.000	1	110.7935	0.011	2	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:3:	C[5,6a,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:B[5]-3:C[6a]-3:C[6a]-3:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(P[5]C[6a]2B[5])(C[6a]C[6a]H)	C[5,6a,6a](C[5,6a]C[6a]B[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]N)(C[6a]C[6a]2)2	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(P[5]C[6a]2B[5])(C[6a]C[6a]H){1|H<1>,1|N<3>,7|C<3>}	C[5,6a,6a](C[5,6a]C[6a]B[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2){1|N<3>,4|C<3>,4|H<1>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]N)(C[6a]C[6a]2)2{5|H<1>,7|C<3>}	110.8680	0.000	1	110.8680	0.000	1	110.8680	0.000	1	110.7935	0.011	2	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:4:3:	3:3:3:	3:3:4:4:	C[5,6a,6a]-3:P[5]-4:C[6a]-3:	C[5,6a,6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:As[5]-3:C-4:C-4:	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(P[5]As[5]CC)(C[6a]C[6a]H)	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]As[5]C[6a])(C[5,6a]C[6a]P[5])	P[5](C[5,6a]C[5,6a,6a]C[6a])(As[5]C[5,6a]C[6a])(CCCH)2	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(P[5]As[5]CC)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]As[5]C[6a])(C[5,6a]C[6a]P[5]){2|H<1>,3|C<3>,4|C<4>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(As[5]C[5,6a]C[6a])(CCCH)2{1|H<1>,5|C<3>}	113.1580	0.000	1	113.1580	0.000	1	113.1580	0.000	1	113.1580	0.000	1	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:4:3:	3:3:3:	3:4:1:1:	C[5,6a,6a]-3:P[5]-4:C[6a]-3:	C[5,6a,6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:P[5]-4:Se-1:Se-1:	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(P[5]P[5]Se2)(C[6a]C[6a]H)	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]P[5])2	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]CC)(Se)2	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(P[5]P[5]Se2)(C[6a]C[6a]H){1|H<1>,2|C<4>,3|C<3>}	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]P[5])2{2|Se<1>,2|C<3>,2|H<1>,4|C<4>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]CC)(Se)2{1|H<1>,3|C<3>}	114.4370	0.000	1	114.4370	0.000	1	114.4370	0.000	1	114.4370	0.000	1	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:4:3:	3:3:3:	3:4:2:1:	C[5,6a,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:P[5]-4:O-2:Se-1:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(P[5]P[5]SeO)(C[6a]C[6a]H)	C[5,6a,6a](C[5,6a]C[6a]P[5])2(C[6a,6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]SeO)(OC)(Se)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(P[5]P[5]SeO)(C[6a]C[6a]H){1|Se<1>,1|H<1>,1|O<2>,3|C<3>}	C[5,6a,6a](C[5,6a]C[6a]P[5])2(C[6a,6a]C[6a]2){2|Se<1>,2|C<3>,2|O<2>,4|H<1>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]SeO)(OC)(Se){1|H<1>,3|C<3>}	115.5210	0.403	2	115.5210	0.162	2	115.5210	0.162	2	115.5210	0.162	2	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:4:3:	3:3:3:	3:4:3:1:	C[5,6a,6a]-3:P[5]-4:C[6a]-3:	C[5,6a,6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:C[5]-4:C[6a]-3:O-1:	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(P[5]C[6a]C[5]O)(C[6a]C[6a]H)	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]C[5])(C[5,6a]C[6a]P[5])	P[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH)(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(P[5]C[6a]C[5]O)(C[6a]C[6a]H){3|H<1>,5|C<3>}	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]C[5])(C[5,6a]C[6a]P[5]){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH)(C[6a]C[6a]2)(O){3|H<1>,5|C<3>}	106.2610	0.000	1	106.2610	0.000	1	106.2610	0.000	1	106.2610	0.000	1	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:4:3:	3:3:3:	3:4:3:3:	C[5,6a,6a]-3:P[5]-4:C[6a]-3:	C[5,6a,6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:B[5]-4:C[6a]-3:C[6a]-3:	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(P[5]C[6a]2B[5])(C[6a]C[6a]H)	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]B[5])(C[5,6a]C[6a]P[5])	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]Cl2)(C[6a]C[6a]2)2	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(P[5]C[6a]2B[5])(C[6a]C[6a]H){2|Cl<1>,1|H<1>,7|C<3>}	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]B[5])(C[5,6a]C[6a]P[5]){2|Cl<1>,2|C<4>,2|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]Cl2)(C[6a]C[6a]2)2{5|H<1>,7|C<3>}	107.5170	0.000	1	107.5170	0.000	1	107.5170	0.000	1	112.2932	17.261	6	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:4:3:	3:3:3:	3:4:3:3:	C[5,6a,6a]-3:P[5]-4:C[6a]-3:	C[5,6a,6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:Ga[5]-4:C[6a]-3:C[6a]-3:	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(P[5]C[6a]2Ga[5])(C[6a]C[6a]H)	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]Ga[5])(C[5,6a]C[6a]P[5])	P[5](C[5,6a]C[5,6a,6a]C[6a])(Ga[5]C[5,6a]Cl2)(C[6a]C[6a]2)2	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(P[5]C[6a]2Ga[5])(C[6a]C[6a]H){2|Cl<1>,1|H<1>,7|C<3>}	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]Ga[5])(C[5,6a]C[6a]P[5]){2|Cl<1>,2|C<4>,2|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(Ga[5]C[5,6a]Cl2)(C[6a]C[6a]2)2{5|H<1>,7|C<3>}	116.6910	0.000	1	116.6910	0.000	1	116.6910	0.000	1	112.2932	17.261	6	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:4:3:	3:3:3:	3:4:3:3:	C[5,6a,6a]-3:P[5]-4:C[6a]-3:	C[5,6a,6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:In[5]-4:C[6a]-3:C[6a]-3:	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(P[5]C[6a]2In[5])(C[6a]C[6a]H)	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]In[5])(C[5,6a]C[6a]P[5])	P[5](C[5,6a]C[5,6a,6a]C[6a])(In[5]C[5,6a]Cl2)(C[6a]C[6a]2)2	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(P[5]C[6a]2In[5])(C[6a]C[6a]H){2|Cl<1>,1|H<1>,7|C<3>}	C[5,6a,6a](C[5,6a,6a]C[5,6a]2)(C[5,6a]C[6a]In[5])(C[5,6a]C[6a]P[5]){2|Cl<1>,2|C<4>,2|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(In[5]C[5,6a]Cl2)(C[6a]C[6a]2)2{5|H<1>,7|C<3>}	118.0840	0.000	1	118.0840	0.000	1	118.0840	0.000	1	112.2932	17.261	6	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:4:3:	3:3:3:	3:4:3:3:	C[5,6a,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:B[5]-4:C[6a]-3:C[6a]-3:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(P[5]C[6a]2B[5])(C[6a]C[6a]H)	C[5,6a,6a](C[5,6a]C[6a]B[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]C[6a]2)(C[6a]C[6a]2)2	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(P[5]C[6a]2B[5])(C[6a]C[6a]H){1|H<1>,9|C<3>}	C[5,6a,6a](C[5,6a]C[6a]B[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2){4|H<1>,6|C<3>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]C[6a]2)(C[6a]C[6a]2)2{11|C<3>,5|H<1>}	110.8650	0.058	2	110.8650	0.003	2	110.4890	0.426	3	112.2932	17.261	6	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:4:3:	3:3:3:	3:4:3:3:	C[5,6a,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:B[5]-4:C[6a]-3:C[6a]-3:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(P[5]C[6a]2B[5])(C[6a]C[6a]H)	C[5,6a,6a](C[5,6a]C[6a]B[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]C[6a]N)(C[6a]C[6a]2)2	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(P[5]C[6a]2B[5])(C[6a]C[6a]H){1|H<1>,1|N<4>,8|C<3>}	C[5,6a,6a](C[5,6a]C[6a]B[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2){1|N<4>,4|H<1>,5|C<3>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]C[6a]N)(C[6a]C[6a]2)2{5|H<1>,9|C<3>}	109.7370	0.000	1	109.7370	0.000	1	110.4890	0.426	3	112.2932	17.261	6	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:4:3:	3:3:3:	3:4:3:4:	C[5,6a,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:C[5]-4:C[6a]-3:B-4:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(P[5]C[6a]C[5]B)(C[6a]C[6a]H)	C[5,6a,6a](C[5,6a]C[6a]C[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH)(C[6a]C[6a]2)(BH3)	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(P[5]C[6a]C[5]B)(C[6a]C[6a]H){3|H<1>,5|C<3>}	C[5,6a,6a](C[5,6a]C[6a]C[5])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2){1|B<4>,3|C<3>,6|H<1>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH)(C[6a]C[6a]2)(BH3){3|H<1>,5|C<3>}	109.5775	0.101	2	109.5775	0.010	2	109.5775	0.010	2	109.5775	0.010	2	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a,6a]	P[5]	3:4:3:	3:3:3:	3:4:4:4:	C[5,6a,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a,6a]-3:	C[5,6a]-3:B[5,5]-4:C-4:C-4:	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(P[5]B[5,5]CC)(C[6a]C[6a]H)	C[5,6a,6a](C[5,6a]B[5,5]C[6a])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5,5]C[5,6a]3)(CCCH)2	C[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(P[5]B[5,5]CC)(C[6a]C[6a]H){1|H<1>,5|C<3>}	C[5,6a,6a](C[5,6a]B[5,5]C[6a])(C[5,6a]C[6a]P[5])(C[6a,6a]C[6a]2){2|C<4>,4|C<3>,4|H<1>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5,5]C[5,6a]3)(CCCH)2{1|H<1>,7|C<3>}	108.9900	0.000	1	108.9900	0.000	1	108.9900	0.000	1	108.9900	0.000	1	110.8360	9.988	57	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5,5]	4:3:3:	3:3:2:	3:3:4:3:	P[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5,6a]-3:Ga[5,5]-4:C[6a]-3:	C[5,6a](P[5,5]C[5,6a]Ga[5,5]C[6a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(S[5]Ga[5,5])	P[5,5](C[5,6a]C[5,6a]C[6a])2(Ga[5,5]S[5]2C)(C[6a]C[6a]2)	C[5,6a](P[5,5]C[5,6a]Ga[5,5]C[6a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|C<4>,1|S<2>,2|H<1>,5|C<3>}	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(S[5]Ga[5,5]){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	P[5,5](C[5,6a]C[5,6a]C[6a])2(Ga[5,5]S[5]2C)(C[6a]C[6a]2){4|H<1>,6|C<3>}	118.7317	0.935	6	118.7317	0.874	6	118.7334	1.010	8	118.7334	1.010	8	116.5931	18.272	19	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5,5]	4:3:3:	3:3:2:	3:3:4:3:	P[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5,6a]-3:Ga[5,5]-4:C[6a]-3:	C[5,6a](P[5,5]C[5,6a]Ga[5,5]C[6a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(S[5]Ga[5,5])	P[5,5](C[5,6a]C[5,6a]C[6a])2(Ga[5,5]S[5]2S)(C[6a]C[6a]2)	C[5,6a](P[5,5]C[5,6a]Ga[5,5]C[6a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){2|H<1>,2|S<2>,5|C<3>}	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(S[5]Ga[5,5]){2|H<1>,2|S<2>,3|C<3>}	P[5,5](C[5,6a]C[5,6a]C[6a])2(Ga[5,5]S[5]2S)(C[6a]C[6a]2){4|H<1>,6|C<3>}	118.7385	1.643	2	118.7385	2.698	2	118.7334	1.010	8	118.7334	1.010	8	116.5931	18.272	19	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5,5]	4:3:3:	3:3:2:	3:3:6:3:	P[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5,6a]-3:Ge[4x5]-6:C[6a]-3:	C[5,6a](P[5,5]C[5,6a]Ge[4x5]C[6a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(S[5]Ge[4x5])	P[5,5](C[5,6a]C[5,6a]C[6a])2(Ge[4x5]P[5,5]S[5]4)(C[6a]C[6a]2)	C[5,6a](P[5,5]C[5,6a]Ge[4x5]C[6a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|P<4>,2|H<1>,3|S<2>,5|C<3>}	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(S[5]Ge[4x5]){1|P<4>,2|H<1>,3|C<3>,3|S<2>}	P[5,5](C[5,6a]C[5,6a]C[6a])2(Ge[4x5]P[5,5]S[5]4)(C[6a]C[6a]2){11|C<3>,4|H<1>}	117.3245	1.868	4	117.3245	3.489	4	117.3245	3.489	4	117.8374	3.283	8	116.5931	18.272	19	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5,5]	4:3:3:	3:3:2:	3:3:6:3:	P[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5,6a]-3:In[4x5]-6:C[6a]-3:	C[5,6a](P[5,5]C[5,6a]In[4x5]C[6a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(S[5]In[4x5])	P[5,5](C[5,6a]C[5,6a]C[6a])2(In[4x5]P[5,5]S[5]4)(C[6a]C[6a]2)	C[5,6a](P[5,5]C[5,6a]In[4x5]C[6a])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|P<4>,2|H<1>,3|S<2>,5|C<3>}	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(S[5]In[4x5]){1|P<4>,2|H<1>,3|C<3>,3|S<2>}	P[5,5](C[5,6a]C[5,6a]C[6a])2(In[4x5]P[5,5]S[5]4)(C[6a]C[6a]2){11|C<3>,4|H<1>}	118.3503	1.863	4	118.3503	3.470	4	118.3503	3.470	4	117.8374	3.283	8	116.5931	18.272	19	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5,5]	4:3:3:	3:3:3:	4:3:2:1:	P[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,5]-4:C[5,6a]-3:O[5]-2:O-1:	C[5,6a](P[5,5]C[5,5]O[5]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(N[5]C[5,5]H)	P[5,5](C[5,5]C[5,5]C[6a]N[5])(C[5,6a]C[5,6a]C[6a])(O[5]P[5,5])(O)	C[5,6a](P[5,5]C[5,5]O[5]O)(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|P<4>,2|C<3>,3|H<1>}	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(N[5]C[5,5]H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	P[5,5](C[5,5]C[5,5]C[6a]N[5])(C[5,6a]C[5,6a]C[6a])(O[5]P[5,5])(O){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	106.6475	0.605	2	106.6475	0.366	2	106.6475	0.366	2	106.6475	0.366	2	116.5931	18.272	19	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5,5]	4:3:3:	4:3:3:	4:3:3:1:	P[5,5]-4:C[5,6a]-3:C[6a]-3:	C[3,5]-4:C[5,6a]-3:C[6a]-3:	C[3,5,5]-4:C[5,6a]-3:C[5]-3:Se-1:	C[5,6a](P[5,5]C[3,5,5]C[5]Se)(C[5,6a]C[3,5]C[6a])(C[6a]C[6a]H)	C[5,6a](C[3,5]C[3,5,5]C[3,5]C[6a])(C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)	P[5,5](C[3,5,5]C[3,5]2C[6a])(C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(Se)	C[5,6a](P[5,5]C[3,5,5]C[5]Se)(C[5,6a]C[3,5]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,5|C<3>}	C[5,6a](C[3,5]C[3,5,5]C[3,5]C[6a])(C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H){1|Se<1>,3|H<1>,6|C<3>}	P[5,5](C[3,5,5]C[3,5]2C[6a])(C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(Se){3|H<1>,7|C<3>}	109.4080	0.000	1	109.4080	0.000	1	109.4080	0.000	1	109.4080	0.000	1	116.5931	18.272	19	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5,6,6]	4:3:3:	4:3:3:	6:3:3:3:	P[5,6,6]-4:C[5,6a]-3:C[6a]-3:	C[3,5]-4:C[5,6a]-3:C[6a]-3:	Nb[3,5,6,6]-6:C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:	C[5,6a](P[5,6,6]Nb[3,5,6,6]C[6,6a]2)(C[5,6a]C[3,5]C[6a])(C[6a]C[6a]H)	C[5,6a](C[3,5]Nb[3,5,6,6]N[3]H)(C[5,6a]P[5,6,6]C[6a])(C[6a]C[6a]H)	P[5,6,6](Nb[3,5,6,6]C[3,5]N[3]N[6]2C)(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2	C[5,6a](P[5,6,6]Nb[3,5,6,6]C[6,6a]2)(C[5,6a]C[3,5]C[6a])(C[6a]C[6a]H){1|C<4>,3|H<1>,3|N<3>,5|C<3>}	C[5,6a](C[3,5]Nb[3,5,6,6]N[3]H)(C[5,6a]P[5,6,6]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,2|N<3>,4|C<3>}	P[5,6,6](Nb[3,5,6,6]C[3,5]N[3]N[6]2C)(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2{2|C<4>,4|H<1>,9|C<3>}	112.1700	0.000	1	112.1700	0.000	1	112.1700	0.000	1	112.1700	0.000	1	111.2695	1.622	2	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5,6,6]	4:3:3:	4:3:3:	8:3:3:3:	P[5,6,6]-4:C[5,6a]-3:C[6a]-3:	C[3,5]-4:C[5,6a]-3:C[6a]-3:	Nb[3x3,5,6,6]-8:C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:	C[5,6a](P[5,6,6]Nb[3x3,5,6,6]C[6,6a]2)(C[5,6a]C[3,5]C[6a])(C[6a]C[6a]H)	C[5,6a](C[3,5]Nb[3x3,5,6,6]N[3]H)(C[5,6a]P[5,6,6]C[6a])(C[6a]C[6a]H)	P[5,6,6](Nb[3x3,5,6,6]C[3,5]S[3,3]N[3]N[6]2O[3]2)(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2	C[5,6a](P[5,6,6]Nb[3x3,5,6,6]C[6,6a]2)(C[5,6a]C[3,5]C[6a])(C[6a]C[6a]H){1|S<5>,2|O<2>,3|H<1>,3|N<3>,5|C<3>}	C[5,6a](C[3,5]Nb[3x3,5,6,6]N[3]H)(C[5,6a]P[5,6,6]C[6a])(C[6a]C[6a]H){1|S<5>,2|H<1>,2|N<3>,2|O<2>,4|C<3>}	P[5,6,6](Nb[3x3,5,6,6]C[3,5]S[3,3]N[3]N[6]2O[3]2)(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2{1|O<1>,3|C<4>,4|H<1>,9|C<3>}	110.3690	0.000	1	110.3690	0.000	1	110.3690	0.000	1	110.3690	0.000	1	111.2695	1.622	2	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5,6]	4:3:3:	3:3:2:	3:4:4:1:	P[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5,6]-4:C[6]-4:S-1:	C[5,6a](P[5,6]C[5,6]C[6]S)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]P[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	P[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5]H)(C[6]C[6]HH)(S)	C[5,6a](P[5,6]C[5,6]C[6]S)(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|C<4>,2|C<3>,5|H<1>}	C[5,6a](C[5,6a]P[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|C<3>,1|S<1>,2|C<4>,3|H<1>}	P[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5]H)(C[6]C[6]HH)(S){1|C<4>,3|C<3>,3|H<1>}	113.9760	0.000	1	113.9760	0.000	1	113.9760	0.000	1	113.9760	0.000	1	109.4453	9.133	4	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5,6]	4:3:3:	3:3:3:	3:3:3:1:	P[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[6,6a]-3:C[5,6]-3:O-1:	C[5,6a](P[5,6]C[6,6a]C[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]P[5,6]C[6a])(C[5]C[5,6]H)(C[6a]C[6a]H)	P[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(O)	C[5,6a](P[5,6]C[6,6a]C[5,6]O)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5,6a](C[5,6a]P[5,6]C[6a])(C[5]C[5,6]H)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	P[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(O){4|H<1>,5|C<3>}	107.9950	0.000	1	107.9950	0.000	1	107.9950	0.000	1	107.9350	0.015	3	109.4453	9.133	4	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5,6]	4:3:3:	3:3:3:	3:3:3:1:	P[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[6,6a]-3:C[5,6]-3:S-1:	C[5,6a](P[5,6]C[6,6a]C[5,6]S)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]P[5,6]C[6a])(C[5]C[5,6]H)(C[6a]C[6a]H)	P[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(S)	C[5,6a](P[5,6]C[6,6a]C[5,6]S)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5,6a](C[5,6a]P[5,6]C[6a])(C[5]C[5,6]H)(C[6a]C[6a]H){1|S<1>,2|H<1>,3|C<3>}	P[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(S){4|H<1>,5|C<3>}	108.0140	0.000	1	108.0140	0.000	1	108.0140	0.000	1	107.9350	0.015	3	109.4453	9.133	4	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5,6]	4:3:3:	3:3:3:	3:3:3:1:	P[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[6,6a]-3:C[5,6]-3:Se-1:	C[5,6a](P[5,6]C[6,6a]C[5,6]Se)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]P[5,6]C[6a])(C[5]C[5,6]H)(C[6a]C[6a]H)	P[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(Se)	C[5,6a](P[5,6]C[6,6a]C[5,6]Se)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5,6a](C[5,6a]P[5,6]C[6a])(C[5]C[5,6]H)(C[6a]C[6a]H){1|Se<1>,2|H<1>,3|C<3>}	P[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(Se){4|H<1>,5|C<3>}	107.7960	0.000	1	107.7960	0.000	1	107.7960	0.000	1	107.9350	0.015	3	109.4453	9.133	4	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:3:2:	3:3:4:1:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:C[5]-3:C-4:S-1:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(P[5]C[5]CS)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(N[5]C[5])	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CC[6a]HH)(S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(P[5]C[5]CS){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(N[5]C[5]){1|H<1>,1|S<1>,2|C<3>,2|C<4>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CC[6a]HH)(S){1|H<1>,4|C<3>}	108.2160	0.000	1	108.2160	0.000	1	108.2160	0.000	1	108.2160	0.000	1	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:3:2:	3:4:4:1:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[6a]-3:O[5]-2:	C[5,6a]-3:C[5]-4:C-4:O-1:	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(P[5]C[5]CO)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(O[5]C[5])	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(CFFH)(O)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(P[5]C[5]CO){2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(O[5]C[5]){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(CFFH)(O){1|H<1>,6|C<3>}	108.4690	0.361	2	108.4690	0.130	2	109.1075	0.675	4	109.1075	0.675	4	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:3:2:	3:4:4:1:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[6a]-3:O[5]-2:	C[5,6a]-3:C[5]-4:C-4:O-1:	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]O)(P[5]C[5]CO)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(O[5]C[5])	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(CC3)(O)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]O)(P[5]C[5]CO){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(O[5]C[5]){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(CC3)(O){1|N<2>,1|O<2>,3|C<3>}	110.1100	0.000	1	110.1100	0.000	1	109.1075	0.675	4	109.1075	0.675	4	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:3:2:	3:4:4:1:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[6a]-3:O[5]-2:	C[5,6a]-3:C[5]-4:C-4:O-1:	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]O)(P[5]C[5]CO)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(O[5]C[5])	P[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CC3)(O)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]O)(P[5]C[5]CO){1|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(O[5]C[5]){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CC3)(O){1|O<2>,2|C<3>}	109.3820	0.000	1	109.3820	0.000	1	109.1075	0.675	4	109.1075	0.675	4	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:3:3:	3:3:2:1:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-3:O-2:O-1:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(P[5]C[5]OO)	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(OC)(O)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(P[5]C[5]OO){2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(OC)(O){1|H<1>,5|C<3>}	108.2840	0.000	1	108.2840	0.000	1	108.2840	0.000	1	108.5133	0.040	3	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:3:3:	3:3:2:1:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:N[5]-3:O-2:O-1:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(P[5]N[5]OO)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]N[5]O)	P[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(OC)(O)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(P[5]N[5]OO){1|C<3>,1|O<1>,3|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]N[5]O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(OC)(O){1|C<4>,1|O<1>,2|C<3>}	108.6280	0.024	2	108.6280	0.001	2	108.6280	0.001	2	108.5133	0.040	3	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:3:3:	3:3:3:1:	C[5,6a]-3:C[6a,6a]-3:P[5]-4:	C[6a,6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(P[5]C[5,6a]C[6a]O)	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a,6a]P[5])	P[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(P[5]C[5,6a]C[6a]O){1|H<1>,8|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a,6a]P[5]){1|O<1>,2|H<1>,7|C<3>}	P[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O){3|H<1>,7|C<3>}	111.3810	0.000	1	111.3810	0.000	1	111.3810	0.000	1	109.0597	9.792	3	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:3:3:	3:3:3:1:	C[6a,6a]-3:C[5,6a]-3:P[5]-4:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:S-1:	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]S)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a,6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(S)	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]S){2|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a,6a]P[5])(C[6a]C[6a]H){1|S<1>,2|H<1>,5|C<3>}	P[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(S){3|H<1>,7|C<3>}	110.2970	0.000	1	110.2970	0.000	1	110.2970	0.000	1	109.0597	9.792	3	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:3:3:	3:3:3:1:	C[6a,6a]-3:C[5,6a]-3:P[5]-4:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:O-1:	C[5,6a](C[6a,6a]C[6a,6a]2)(C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)	C[5,6a](C[5,6a]C[6a,6a]P[5])(C[6a]C[6a]H)(C[5]C[5]C)	P[5](C[5,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]2)(C[5]C[5]C)(O)	C[5,6a](C[6a,6a]C[6a,6a]2)(C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O){1|H<1>,2|C<4>,6|C<3>}	C[5,6a](C[5,6a]C[6a,6a]P[5])(C[6a]C[6a]H)(C[5]C[5]C){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	P[5](C[5,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]2)(C[5]C[5]C)(O){1|C<4>,2|H<1>,5|C<3>}	105.5010	0.000	1	105.5010	0.000	1	105.5010	0.000	1	109.0597	9.792	3	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:3:3:	3:3:4:4:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(P[5]C[5]CC)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]Cr)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(P[5]C[5]CC){1|Cr<6>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]Cr){2|C<3>,2|C<4>,2|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2{1|Cr<6>,1|H<1>,4|C<3>}	107.3680	0.000	1	107.3680	0.000	1	107.6394	0.120	7	107.6394	0.120	7	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:3:3:	3:3:4:4:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(P[5]C[5]CC)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]Hf)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(P[5]C[5]CC){1|Hf<6>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]Hf){2|C<3>,2|C<4>,2|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2{1|Hf<6>,1|H<1>,4|C<3>}	107.4510	0.000	1	107.4510	0.000	1	107.6394	0.120	7	107.6394	0.120	7	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:3:3:	3:3:4:4:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(P[5]C[5]CC)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]Mo)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(P[5]C[5]CC){1|Mo<6>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]Mo){2|C<3>,2|C<4>,2|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2{1|Mo<6>,1|H<1>,4|C<3>}	107.3320	0.184	2	107.3320	0.034	2	107.6394	0.120	7	107.6394	0.120	7	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:3:3:	3:3:4:4:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(P[5]C[5]CC)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]Pt)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(P[5]C[5]CC){1|Pt<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]Pt){2|C<3>,2|C<4>,2|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2{1|Pt<4>,1|H<1>,4|C<3>}	107.9820	0.000	1	107.9820	0.000	1	107.6394	0.120	7	107.6394	0.120	7	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:3:3:	3:3:4:4:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(P[5]C[5]CC)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]Rh)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(P[5]C[5]CC){1|Rh<8>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]Rh){2|C<3>,2|C<4>,2|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2{1|Rh<8>,1|H<1>,4|C<3>}	107.9720	0.000	1	107.9720	0.000	1	107.6394	0.120	7	107.6394	0.120	7	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:3:3:	3:3:4:4:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(P[5]C[5]CC)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]Ru)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(P[5]C[5]CC){1|Ru<9>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]Ru){2|C<3>,2|C<4>,2|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2{1|Ru<9>,1|H<1>,4|C<3>}	108.0390	0.000	1	108.0390	0.000	1	107.6394	0.120	7	107.6394	0.120	7	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:3:3:	3:4:4:4:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:N[5]-3:C[6a]-3:	C[5,6a]-3:B[5]-4:C-4:C-4:	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(P[5]B[5]CC)	C[5,6a](C[5,6a]C[6a]P[5])(N[5]C[6a]B[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(B[5]N[5]FF)(CCCH)2	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(P[5]B[5]CC){1|C<4>,1|H<1>,2|C<3>,2|F<1>}	C[5,6a](C[5,6a]C[6a]P[5])(N[5]C[6a]B[5])(C[6a]C[6a]H){2|C<4>,2|F<1>,2|H<1>,3|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(B[5]N[5]FF)(CCCH)2{1|H<1>,3|C<3>}	110.9030	0.000	1	110.9030	0.000	1	110.9030	0.000	1	110.9030	0.000	1	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:3:4:	3:2:4:4:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[6a]-3:B[5]-4:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(P[5]O[5]CC)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(B[5]O[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(O[5]B[5])(CC3)2	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(P[5]O[5]CC){1|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(B[5]O[5]HH){1|C<3>,2|C<4>,2|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(O[5]B[5])(CC3)2{2|C<3>,3|H<1>}	107.4040	0.000	1	107.4040	0.000	1	107.4040	0.000	1	107.4040	0.000	1	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:3:4:	3:3:4:1:	C[6a,6a]-3:C[5,6a]-3:P[5]-4:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[6a]-3:C[5]-4:O-1:	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)	C[5,6a](C[5,6a]C[6a,6a]P[5])(C[6a]C[6a]H)(C[5]C[5]HH)	P[5](C[5,6a]C[6a,6a]C[5,6a])(C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(O)	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O){5|C<3>,6|H<1>}	C[5,6a](C[5,6a]C[6a,6a]P[5])(C[6a]C[6a]H)(C[5]C[5]HH){1|O<1>,3|C<3>,3|H<1>}	P[5](C[5,6a]C[6a,6a]C[5,6a])(C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(O){3|H<1>,6|C<3>}	110.9190	0.000	1	110.9190	0.000	1	110.9190	0.000	1	110.9190	0.000	1	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:3:4:	3:4:4:4:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:B[5]-4:C-4:C-4:	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(P[5]B[5]CC)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(P[5]B[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(B[5]P[5]Br2)(CH3)2	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(P[5]B[5]CC){2|Br<1>,1|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(P[5]B[5]CC){2|Br<1>,1|C<3>,2|C<4>,2|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(B[5]P[5]Br2)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	117.1950	0.000	1	117.1950	0.000	1	116.4133	1.267	4	115.9035	1.487	6	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:3:4:	3:4:4:4:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:B[5]-4:C-4:C-4:	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(P[5]B[5]CC)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(P[5]B[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(B[5]P[5]Cl2)(CH3)2	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(P[5]B[5]CC){2|Cl<1>,1|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(P[5]B[5]CC){2|Cl<1>,1|C<3>,2|C<4>,2|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(B[5]P[5]Cl2)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	117.1520	0.000	1	117.1520	0.000	1	116.4133	1.267	4	115.9035	1.487	6	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:3:4:	3:4:4:4:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:B[5]-4:C-4:C-4:	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(P[5]B[5]CC)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(P[5]B[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(B[5]P[5]II)(CH3)2	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(P[5]B[5]CC){1|C<3>,2|C<4>,2|H<1>,2|I<1>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(P[5]B[5]CC){1|C<3>,2|C<4>,2|H<1>,2|I<1>}	P[5](C[5,6a]C[5,6a]C[6a])(B[5]P[5]II)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	115.6530	1.220	2	115.6530	1.490	2	116.4133	1.267	4	115.9035	1.487	6	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:3:4:	3:4:4:4:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(P[5]C[5]CC)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(P[5]C[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(CH3)2	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(P[5]C[5]CC){1|C<3>,2|C<4>,4|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(P[5]C[5]CC){1|C<3>,2|C<4>,4|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	114.8840	0.716	2	114.8840	0.512	2	114.8840	0.512	2	115.9035	1.487	6	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:4:3:	3:2:4:4:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:B[5]-4:C[6a]-3:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(P[5]O[5]CC)	C[5,6a](C[5,6a]C[6a]P[5])(B[5]C[6a]2O[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(O[5]B[5])(CC3)2	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(P[5]O[5]CC){2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(B[5]C[6a]2O[5])(C[6a]C[6a]H){2|C<4>,2|H<1>,5|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(O[5]B[5])(CC3)2{1|H<1>,4|C<3>}	108.2890	0.000	1	108.2890	0.000	1	107.6337	0.374	3	107.6337	0.374	3	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:4:3:	3:2:4:4:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:B[5]-4:C[6a]-3:	C[5,6a]-3:O[5]-2:C-4:C-4:	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(P[5]O[5]CC)	C[5,6a](C[5,6a]C[6a]P[5])(B[5]C[6a]O[5]H)(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(O[5]B[5])(CC3)2	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(P[5]O[5]CC){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(B[5]C[6a]O[5]H)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(O[5]B[5])(CC3)2{2|H<1>,3|C<3>}	107.3060	0.321	2	107.3060	0.103	2	107.6337	0.374	3	107.6337	0.374	3	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:4:3:	3:3:3:3:	C[6,6a]-3:C[5,6a]-3:P[5]-4:	C[5,6a]-3:B[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[6a]-3:N[5]-3:	C[5,6a](C[6,6a]C[6,6a]C[6])(C[5,6a]C[6a]B[5])(P[5]C[6a]2N[5])	C[5,6a](C[5,6a]C[6,6a]P[5])(B[5]C[6a]2N[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6,6a])(C[6a]C[6a]2)2(N[5]B[5]O)	C[5,6a](C[6,6a]C[6,6a]C[6])(C[5,6a]C[6a]B[5])(P[5]C[6a]2N[5]){1|O<2>,2|C<4>,3|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[6,6a]P[5])(B[5]C[6a]2N[5])(C[6a]C[6a]H){1|C<4>,1|O<2>,8|C<3>}	P[5](C[5,6a]C[5,6a]C[6,6a])(C[6a]C[6a]2)2(N[5]B[5]O){5|C<4>,8|C<3>}	108.5520	0.000	1	108.5520	0.000	1	108.5520	0.000	1	108.5520	0.000	1	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:4:3:	3:4:4:4:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:B[5]-4:C[6a]-3:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]F)(P[5]C[5]CC)	C[5,6a](C[5,6a]C[6a]P[5])(B[5]C[6a]C[5]Cl)(C[6a]C[6a]F)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]HH)(CC3)2	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]F)(P[5]C[5]CC){1|Cl<1>,2|C<3>,2|F<1>,2|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(B[5]C[6a]C[5]Cl)(C[6a]C[6a]F){2|C<4>,2|F<1>,2|H<1>,3|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]HH)(CC3)2{1|Cl<1>,1|F<1>,3|C<3>}	110.9695	0.101	2	110.9695	0.010	2	111.0597	0.175	10	111.0597	0.175	10	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:4:3:	3:4:4:4:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:B[5]-4:C[6a]-3:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]F)(P[5]C[5]CC)	C[5,6a](C[5,6a]C[6a]P[5])(B[5]C[6a]C[5]F)(C[6a]C[6a]F)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]HH)(CC3)2	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]F)(P[5]C[5]CC){2|C<3>,2|H<1>,3|F<1>}	C[5,6a](C[5,6a]C[6a]P[5])(B[5]C[6a]C[5]F)(C[6a]C[6a]F){2|C<4>,2|F<1>,2|H<1>,3|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]HH)(CC3)2{2|F<1>,3|C<3>}	111.2210	0.000	1	111.2210	0.000	1	111.0597	0.175	10	111.0597	0.175	10	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:4:3:	3:4:4:4:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:B[5]-4:C[6a]-3:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]F)(P[5]C[5]CC)	C[5,6a](C[5,6a]C[6a]P[5])(B[5]C[6a]C[5]H)(C[6a]C[6a]F)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]HH)(CC3)2	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]F)(P[5]C[5]CC){2|C<3>,2|F<1>,3|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(B[5]C[6a]C[5]H)(C[6a]C[6a]F){1|F<1>,2|C<4>,3|C<3>,3|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]HH)(CC3)2{1|F<1>,1|H<1>,3|C<3>}	110.2690	0.000	1	110.2690	0.000	1	111.0597	0.175	10	111.0597	0.175	10	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:4:3:	3:4:4:4:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:B[5]-4:C[6a]-3:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]F)(P[5]C[5]CC)	C[5,6a](C[5,6a]C[6a]P[5])(B[5]C[6a]C[5]O)(C[6a]C[6a]F)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]HH)(CC3)2	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]F)(P[5]C[5]CC){1|O<2>,2|C<3>,2|F<1>,2|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(B[5]C[6a]C[5]O)(C[6a]C[6a]F){1|F<1>,2|C<4>,3|C<3>,3|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]HH)(CC3)2{1|F<1>,1|O<2>,3|C<3>}	110.9265	0.153	2	111.1947	0.158	6	111.0597	0.175	10	111.0597	0.175	10	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:3:4:	3:4:3:	3:4:4:4:	C[5,6a]-3:C[6a]-3:P[5]-4:	C[5,6a]-3:B[5]-4:C[6a]-3:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]F)(P[5]C[5]CC)	C[5,6a](C[5,6a]C[6a]P[5])(B[5]C[6a]C[5]O)(C[6a]C[6a]F)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]HH)(CC3)2	C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]F)(P[5]C[5]CC){1|O<2>,2|C<3>,2|F<1>,2|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(B[5]C[6a]C[5]O)(C[6a]C[6a]F){2|C<4>,2|F<1>,2|H<1>,3|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]HH)(CC3)2{1|F<1>,1|O<2>,3|C<3>}	111.3287	0.428	4	111.1947	0.158	6	111.0597	0.175	10	111.0597	0.175	10	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:2:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:N[6a]-2:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]O)(N[6a]C[6a])	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]N[6a])(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]O)(N[6a]C[6a]){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[6a]P[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]N[6a])(C[6a]C[6a]2)(O){3|H<1>,6|C<3>}	110.9215	0.175	2	110.9215	0.031	2	110.9215	0.031	2	110.9215	0.031	2	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:2:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:N[6a]-2:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[5,6a]N[6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(N[6a]C[6a])	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[5,6a]N[6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a]H){1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(N[6a]C[6a]){1|O<1>,3|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O){1|N<2>,4|H<1>,5|C<3>}	110.1370	0.000	1	110.1370	0.000	1	110.1370	0.000	1	110.1370	0.000	1	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:2:	3:3:3:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]S[5])(P[5]C[6a]2C[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(S[5]C[5])	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(C[5]S[5]CN)	C[5,6a](C[5,6a]C[6a]S[5])(P[5]C[6a]2C[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(C[5]S[5]CN){1|S<2>,4|H<1>,6|C<3>}	113.3420	0.000	1	113.3420	0.000	1	113.3420	0.000	1	113.3420	0.000	1	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:1:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:S-1:S-1:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]SS)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(S)2	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]SS)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){2|S<1>,3|C<3>,3|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])2(S)2{2|H<1>,4|C<3>}	111.1905	0.260	2	111.0960	0.034	4	111.0960	0.034	4	111.0960	0.034	4	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:1:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:S-1:S-1:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]SS)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(S)2	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]SS)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){2|S<1>,3|C<3>,3|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])2(S)2{2|H<1>,4|C<3>}	111.0015	0.005	2	111.0960	0.034	4	111.0960	0.034	4	111.0960	0.034	4	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:2:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:O-2:O-1:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]OO)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(OP[5])(O)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]OO)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|O<1>,1|O<2>,3|C<3>,3|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])2(OP[5])(O){2|H<1>,4|C<3>}	109.2140	0.108	4	109.2140	0.012	4	109.2140	0.012	4	109.2140	0.012	4	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,5]-3:C[5,6a]-3:C[6a]-3:	C[5,5]-3:C[5,6a]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[5,5]C[6a])(P[5]C[5,5]C[6a]O)(C[6a]C[6a]H)	C[5,6a](C[5,5]C[5,5]P[5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,5]C[5,6a]C[5,5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[5,5]C[6a])(P[5]C[5,5]C[6a]O)(C[6a]C[6a]H){1|P<4>,2|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]P[5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){2|H<1>,2|O<1>,5|C<3>}	P[5](C[5,5]C[5,6a]C[5,5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O){1|P<4>,3|H<1>,6|C<3>}	110.0220	0.000	1	110.0220	0.000	1	109.6427	0.137	3	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,5]-3:C[5,6a]-3:C[6a]-3:	C[5,5]-3:C[5,6a]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[5,5]C[6a])(P[5]C[5,5]C[6a]O)(C[6a]C[6a]H)	C[5,6a](C[5,5]C[5,5]Si[5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,5]C[5,6a]C[5,5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[5,5]C[6a])(P[5]C[5,5]C[6a]O)(C[6a]C[6a]H){1|Si<4>,2|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]Si[5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	P[5](C[5,5]C[5,6a]C[5,5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O){1|Si<4>,3|H<1>,6|C<3>}	109.4530	0.240	2	109.4530	0.058	2	109.6427	0.137	3	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,5]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[5,5]C[6a])(P[5]C[5,5]C[6a]O)(C[6a]C[6a]H)	C[5,6a](C[5,5]C[5,6a]C[5,5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[5,5]C[6a])(P[5]C[5,5]C[6a]O)(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,6a]C[5,5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5])(C[6a]C[6a]2)(O){2|C<4>,3|H<1>,6|C<3>}	109.9070	0.000	1	109.9070	0.000	1	109.9070	0.000	1	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,5]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-3:C[6a]-3:Se-1:	C[5,6a](C[5,6a]C[5,5]C[6a])(P[5]C[5,5]C[6a]Se)(C[6a]C[6a]H)	C[5,6a](C[5,5]C[5,5]C[5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5])(C[6a]C[6a]2)(Se)	C[5,6a](C[5,6a]C[5,5]C[6a])(P[5]C[5,5]C[6a]Se)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,5]C[5,5]C[5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|Se<1>,1|C<4>,2|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5])(C[6a]C[6a]2)(Se){1|C<4>,3|H<1>,6|C<3>}	112.3650	0.000	1	112.3650	0.000	1	112.3650	0.000	1	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,5a]-3:C[5,6a]-3:C[6a]-3:	C[5,5a]-3:C[5,6a]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[5,5a]C[6a])(P[5]C[5,5a]C[6a]O)(C[6a]C[6a]H)	C[5,6a](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[5,5a]C[6a])(P[5]C[5,5a]C[6a]O)(C[6a]C[6a]H){1|S<2>,2|H<1>,4|C<3>}	C[5,6a](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	P[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O){1|S<2>,3|H<1>,6|C<3>}	110.4657	0.328	3	110.4657	0.108	3	110.4657	0.108	3	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a,6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a,6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a,6a]H){1|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a,6a]H){1|O<1>,2|H<1>,5|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O){4|H<1>,6|C<3>}	110.3140	0.089	2	110.3140	0.008	2	110.8348	0.215	16	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]N[6a])(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a]H){1|N<2>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|N<2>,1|O<1>,3|C<3>,3|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]N[6a])(C[6a]C[6a]2)(O){3|H<1>,6|C<3>}	110.7040	0.027	2	110.7040	0.001	2	110.8348	0.215	16	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a]H){1|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|Ir<6>,1|O<1>,2|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O){4|H<1>,6|C<3>}	111.5310	0.000	1	110.8360	0.246	7	110.8348	0.215	16	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O){4|H<1>,6|C<3>}	111.3800	0.000	1	110.8360	0.246	7	110.8348	0.215	16	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|O<1>,3|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O){4|H<1>,6|C<3>}	110.5882	0.311	5	110.8360	0.246	7	110.8348	0.215	16	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]N[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a]H){1|N<2>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]N[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O){1|N<2>,4|H<1>,5|C<3>}	110.5840	0.000	1	110.5840	0.000	1	110.8348	0.215	16	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,5|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O){4|H<1>,6|C<3>}	111.8310	0.000	1	111.8310	0.000	1	110.8348	0.215	16	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,5|C<3>}	P[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O){3|H<1>,7|C<3>}	111.0280	0.000	1	111.0280	0.000	1	110.8348	0.215	16	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]O)(C[6a]N[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]O)(C[6a]N[6a]H){1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|N<2>,1|O<1>,3|C<3>,3|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O){2|N<2>,4|C<3>,4|H<1>}	111.0130	0.086	2	111.0130	0.007	2	110.8348	0.215	16	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:S-1:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]S)(C[6a]C[5,6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[5,6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(S)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]S)(C[6a]C[5,6a]H){1|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[5,6a]H){1|P<4>,1|S<1>,2|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(S){4|H<1>,6|C<3>}	110.3985	0.111	2	110.3985	0.012	2	110.4018	0.123	5	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:S-1:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]S)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(S)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]S)(C[6a]C[6a]H){1|C<4>,1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|S<1>,3|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(S){4|H<1>,6|C<3>}	110.6825	0.115	2	110.6825	0.013	2	110.4018	0.123	5	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:S-1:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]S)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(S)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]S)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|S<1>,3|H<1>,4|C<3>}	P[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(S){3|H<1>,7|C<3>}	109.8470	0.000	1	109.8470	0.000	1	110.4018	0.123	5	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:Se-1:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]Se)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(Se)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]Se)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|Se<1>,3|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(Se){4|H<1>,6|C<3>}	110.5790	0.042	2	110.5790	0.002	2	110.5790	0.002	2	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]2)	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]2){2|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]H){1|H<1>,1|O<1>,6|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(O){2|H<1>,8|C<3>}	107.5750	0.000	1	107.5750	0.000	1	109.1008	0.435	9	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[5a]C[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5])(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[5a]C[5])(C[6a]C[6a]H){1|N<2>,1|O<1>,2|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5])(C[6a]C[6a]2)(O){1|N<2>,3|H<1>,6|C<3>}	109.7535	0.088	2	109.5493	0.129	3	109.1008	0.435	9	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[5a]C[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5])(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[5a]C[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,5|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5])(C[6a]C[6a]2)(O){3|H<1>,7|C<3>}	109.1410	0.000	1	109.5493	0.129	3	109.1008	0.435	9	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H){1|F<1>,1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,5|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(O){3|H<1>,7|C<3>}	109.0480	0.000	1	109.1368	0.071	5	109.1008	0.435	9	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]H){1|F<1>,1|H<1>,1|O<1>,5|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(O){3|H<1>,7|C<3>}	109.2220	0.000	1	109.1368	0.071	5	109.1008	0.435	9	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,5|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(O){3|H<1>,7|C<3>}	109.1380	0.366	3	109.1368	0.071	5	109.1008	0.435	9	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:S-1:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]S)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[5a]C[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5])(C[6a]C[6a]2)(S)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]S)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[5a]C[5])(C[6a]C[6a]H){1|N<2>,1|S<1>,2|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5])(C[6a]C[6a]2)(S){1|N<2>,3|H<1>,6|C<3>}	109.5260	0.000	1	109.5260	0.000	1	109.5260	0.000	1	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:O-1:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(O)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(O){3|H<1>,5|C<3>}	109.3350	0.000	1	109.3535	0.001	2	109.4823	0.050	3	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:O-1:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(O)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]H){1|H<1>,1|O<1>,1|O<2>,5|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(O){3|H<1>,5|C<3>}	109.3720	0.000	1	109.3535	0.001	2	109.4823	0.050	3	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:O-1:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]P)(O)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H){1|P<4>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[5]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,1|P<4>,2|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]P)(O){3|H<1>,5|C<3>}	109.7400	0.000	1	109.7400	0.000	1	109.4823	0.050	3	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a,6a]-3:C[5,6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]P[5])	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a]H){1|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]P[5]){1|O<1>,2|H<1>,7|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O){4|H<1>,6|C<3>}	110.7680	0.168	2	110.7680	0.028	2	110.7680	0.028	2	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[5,6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[5,6a]H)(C[5]C[5]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[5,6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[5,6a]H)(C[5]C[5]H){1|H<1>,1|O<1>,1|P<4>,3|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(O){4|H<1>,6|C<3>}	108.5120	0.239	2	108.5120	0.057	2	108.4662	0.164	5	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a,6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a,6a]H)(C[5]C[5]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a,6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a,6a]H)(C[5]C[5]H){1|H<1>,1|O<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(O){4|H<1>,6|C<3>}	107.8700	0.000	1	107.8700	0.000	1	108.4662	0.164	5	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a,6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a,6a]H)(C[5]C[6a]C[5])	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a,6a]H){1|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a,6a]H)(C[5]C[6a]C[5]){1|H<1>,1|O<1>,6|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(O){3|H<1>,7|C<3>}	108.9540	0.000	1	108.9540	0.000	1	108.4662	0.164	5	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]H){1|O<1>,2|H<1>,3|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(O){4|H<1>,6|C<3>}	108.4830	0.000	1	108.4830	0.000	1	108.4662	0.164	5	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:O-1:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(O)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H){1|C<2>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]H){1|C<2>,1|O<1>,2|C<3>,2|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(O){4|C<3>,4|H<1>}	109.5145	0.158	2	109.1108	0.168	5	109.1108	0.168	5	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:O-1:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(O)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]H){1|O<1>,2|H<1>,3|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(O){4|C<3>,4|H<1>}	108.8417	0.227	3	109.1108	0.168	5	109.1108	0.168	5	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:N[5]-3:O-1:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]N[5]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]N[5]C)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(O)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]N[5]O)(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]N[5]C){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(O){3|H<1>,5|C<3>}	109.5730	0.000	1	109.5730	0.000	1	109.7375	0.054	2	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:N[5]-3:O-1:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]N[5]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]N[5]O)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(O)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]N[5]O)(C[6a]C[6a]H){1|O<1>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]N[5]O){1|O<1>,2|C<3>,3|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(O){1|O<1>,3|H<1>,4|C<3>}	109.9020	0.000	1	109.9020	0.000	1	109.7375	0.054	2	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[6a,6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a,6a]H)	C[5,6a](C[6a,6a]C[3x6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(P[5]C[5,6a]C[6a]O)(C[6a]C[6a,6a]H){7|C<3>}	C[5,6a](C[6a,6a]C[3x6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5]){1|O<1>,3|H<1>,6|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O){4|H<1>,6|C<3>}	111.7570	0.000	1	111.7570	0.000	1	111.7570	0.000	1	109.9941	0.981	59	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:2:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:N-2:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]N)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(NS)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]N)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|N<2>,3|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(NS){4|H<1>,6|C<3>}	109.8350	0.140	2	109.8350	0.020	2	109.8350	0.020	2	111.8160	11.783	3	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:2:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:Ge[5]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[6a]-3:Ge[5]-2:	C[5,6a](C[5,6a]C[6a]Ge[5])(P[5]C[6a]2Ge[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(Ge[5]C[6a]Ge[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(Ge[5]Ge[5])	C[5,6a](C[5,6a]C[6a]Ge[5])(P[5]C[6a]2Ge[5])(C[6a]C[6a]H){2|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(Ge[5]C[6a]Ge[5])(C[6a]C[6a]H){2|H<1>,5|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(Ge[5]Ge[5]){5|H<1>,7|C<3>}	115.7780	0.000	1	115.7780	0.000	1	115.7780	0.000	1	111.8160	11.783	3	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:C-3:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]C)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(CHH)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){3|H<1>,5|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(CHH){4|H<1>,6|C<3>}	111.4460	0.383	2	111.4460	0.147	2	111.4460	0.147	2	109.1484	6.715	8	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:C[6a]-3:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]2C[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]Cl)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)2	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]2C[5])(C[6a]C[6a]H){1|Cl<1>,2|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]Cl){2|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)2{1|Cl<1>,5|H<1>,8|C<3>}	107.5060	0.000	1	107.5060	0.000	1	107.3917	0.010	3	109.1484	6.715	8	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:C[6a]-3:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]2C[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)2	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]2C[5])(C[6a]C[6a]H){3|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]H){2|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)2{6|H<1>,8|C<3>}	107.3345	0.030	2	107.3345	0.001	2	107.3917	0.010	3	109.1484	6.715	8	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:C[6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]2C[5])(C[6a]C[6a]F)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]F)(C[5]C[5]B)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(C[5]C[5]P)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]2C[5])(C[6a]C[6a]F){1|B<4>,1|P<3>,2|F<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]F)(C[5]C[5]B){1|P<3>,2|F<1>,3|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(C[5]C[5]P){1|B<4>,1|F<1>,4|H<1>,6|C<3>}	107.9440	0.000	1	107.9440	0.000	1	107.9440	0.000	1	109.1484	6.715	8	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:N[5]-3:C[6a]-3:C[6a]-3:	C[5,6a](C[5,6a]C[6a]N[5])(P[5]C[6a]2N[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(N[5]N[5]Zn)	P[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]N[5])(C[6a]C[6a]2)2	C[5,6a](C[5,6a]C[6a]N[5])(P[5]C[6a]2N[5])(C[6a]C[6a]H){1|Zn<4>,2|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(N[5]N[5]Zn){2|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]N[5])(C[6a]C[6a]2)2{1|Zn<4>,5|H<1>,8|C<3>}	106.6380	0.000	1	106.6380	0.000	1	106.6380	0.000	1	109.1484	6.715	8	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:N[5,5]-3:C[6a]-3:	C[5,6a]-3:P[5,5]-3:C[6a]-3:C[6a]-3:	C[5,6a](C[5,6a]N[5,5]C[6a])(P[5]P[5,5]C[6a]2)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(N[5,5]P[5,5]C[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(P[5,5]N[5,5]N[5])(C[6a]C[6a]2)2	C[5,6a](C[5,6a]N[5,5]C[6a])(P[5]P[5,5]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|N<3>,2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(N[5,5]P[5,5]C[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(P[5,5]N[5,5]N[5])(C[6a]C[6a]2)2{2|C<4>,5|H<1>,7|C<3>}	113.5380	0.000	1	113.5380	0.000	1	113.5380	0.000	1	109.1484	6.715	8	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,5]-3:C[5,6a]-3:C[6a]-3:	C[5,5]-3:C[5,6a]-3:C[6a]-3:C-4:	C[5,6a](C[5,6a]C[5,5]C[6a])(P[5]C[5,5]C[6a]C)(C[6a]C[6a]H)	C[5,6a](C[5,5]C[5,5]S[5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,5]C[5,6a]C[5,5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CH3)	C[5,6a](C[5,6a]C[5,5]C[6a])(P[5]C[5,5]C[6a]C)(C[6a]C[6a]H){1|S<4>,2|H<1>,4|C<3>}	C[5,6a](C[5,5]C[5,5]S[5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|C<4>,2|H<1>,2|O<1>,4|C<3>}	P[5](C[5,5]C[5,6a]C[5,5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CH3){1|S<4>,3|H<1>,6|C<3>}	109.3130	0.000	1	109.3130	0.000	1	109.3130	0.000	1	109.7896	1.460	26	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,5a]-3:C[5,6a]-3:C[6a]-3:	C[5,5a]-3:C[5,6a]-3:C[6a]-3:C-4:	C[5,6a](C[5,6a]C[5,5a]C[6a])(P[5]C[5,5a]C[6a]C)(C[6a]C[6a]H)	C[5,6a](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CH3)	C[5,6a](C[5,6a]C[5,5a]C[6a])(P[5]C[5,5a]C[6a]C)(C[6a]C[6a]H){1|S<2>,2|H<1>,4|C<3>}	C[5,6a](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	P[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CH3){1|S<2>,3|H<1>,6|C<3>}	108.9390	0.000	1	108.9390	0.000	1	108.9390	0.000	1	109.7896	1.460	26	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:B-4:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]B)(C[6a]C[6a]2)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(BH3)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]B)(C[6a]C[6a]2){2|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|B<4>,2|H<1>,5|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(BH3){3|H<1>,7|C<3>}	110.5835	0.107	2	110.5835	0.011	2	110.5906	0.297	16	109.7896	1.460	26	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:B-4:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]B)(C[6a]C[6a]C)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(BH3)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]B)(C[6a]C[6a]C){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|B<4>,1|C<4>,2|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(BH3){1|C<4>,3|H<1>,6|C<3>}	109.7827	0.358	4	109.7827	0.128	4	110.5906	0.297	16	109.7896	1.460	26	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:B-4:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]B)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(BH3)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]B)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|B<4>,3|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(BH3){1|C<4>,3|H<1>,6|C<3>}	111.0058	0.174	4	110.9151	0.044	10	110.5906	0.297	16	109.7896	1.460	26	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:B-4:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]B)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(BH3)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]B)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|B<4>,3|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(BH3){3|H<1>,7|C<3>}	110.9720	0.308	2	110.9151	0.044	10	110.5906	0.297	16	109.7896	1.460	26	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:B-4:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]B)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(BH3)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]B)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|B<4>,3|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(BH3){4|H<1>,6|C<3>}	110.7960	0.197	4	110.9151	0.044	10	110.5906	0.297	16	109.7896	1.460	26	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:C-4:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]C)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(CH3)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|C<4>,3|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(CH3){4|H<1>,6|C<3>}	109.0270	0.404	4	109.0270	0.163	4	109.0270	0.163	4	109.7896	1.460	26	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:C-4:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]C)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(CCHH)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]C)(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]H){1|C<4>,2|H<1>,3|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(CCHH){4|H<1>,6|C<3>}	107.7895	0.042	2	107.7895	0.002	2	107.6803	0.069	4	109.7896	1.460	26	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:3:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:C-4:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]C)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(CH3)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]C)(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]H){1|C<4>,2|H<1>,3|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(CH3){4|H<1>,6|C<3>}	107.5710	0.397	2	107.5710	0.158	2	107.6803	0.069	4	109.7896	1.460	26	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:4:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,5]-3:C[5,6a]-3:C[6a]-3:	C[5,5]-3:C[5,6a]-3:C-4:O-1:	C[5,6a](C[5,6a]C[5,5]C[6a])(P[5]C[5,5]CO)(C[6a]C[6a]H)	C[5,6a](C[5,5]C[5,5]Si[5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,5]C[5,6a]C[5,5])(C[5,6a]C[5,6a]C[6a])(CH3)(O)	C[5,6a](C[5,6a]C[5,5]C[6a])(P[5]C[5,5]CO)(C[6a]C[6a]H){1|Si<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,5]C[5,5]Si[5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	P[5](C[5,5]C[5,6a]C[5,5])(C[5,6a]C[5,6a]C[6a])(CH3)(O){1|Si<4>,1|H<1>,4|C<3>}	109.4670	0.000	1	109.4670	0.000	1	109.4670	0.000	1	110.3126	0.315	18	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:4:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[5]-4:S-1:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[5]S)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5]2Fe)(S)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]C[5]S)(C[6a]C[6a]H){1|Fe<10>,2|C<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|C<4>,1|S<1>,3|C<3>,3|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5]2Fe)(S){3|C<4>,3|H<1>,4|C<3>}	110.1523	0.188	4	110.1523	0.035	4	110.1523	0.035	4	110.3126	0.315	18	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:4:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a,6a]-3:C[5,6a]-3:	C[5,6a]-3:C[5,6a]-3:C-4:O-1:	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(P[5]C[5,6a]CO)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]P[5])	P[5](C[5,6a]C[5,6a]C[6a])2(CCCH)(O)	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(P[5]C[5,6a]CO)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]P[5]){1|C<4>,1|O<1>,2|H<1>,6|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(CCCH)(O){2|H<1>,4|C<3>}	110.3137	0.772	4	110.3137	0.596	4	110.4783	0.339	8	110.3126	0.315	18	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:4:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a,6a]-3:C[5,6a]-3:	C[5,6a]-3:C[5,6a]-3:C-4:O-1:	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(P[5]C[5,6a]CO)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]P[5])	P[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(O)	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(P[5]C[5,6a]CO)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]P[5]){1|C<4>,1|O<1>,2|H<1>,6|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(O){2|H<1>,4|C<3>}	110.8220	0.478	2	110.8220	0.228	2	110.4783	0.339	8	110.3126	0.315	18	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:4:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a,6a]-3:C[5,6a]-3:	C[5,6a]-3:C[5,6a]-3:C-4:O-1:	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(P[5]C[5,6a]CO)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]P[5])	P[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(O)	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(P[5]C[5,6a]CO)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]P[5]){1|C<4>,1|O<1>,2|H<1>,6|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(O){2|H<1>,4|C<3>}	110.4635	0.103	2	110.4635	0.011	2	110.4783	0.339	8	110.3126	0.315	18	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:4:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a,6a]-3:C[5,6a]-3:	C[5,6a]-3:C[5,6a]-3:C[4]-4:O-1:	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(P[5]C[5,6a]C[4]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]P[5])	P[5](C[5,6a]C[5,6a]C[6a])2(C[4]C[4]2H)(O)	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(P[5]C[5,6a]C[4]O)(C[6a]C[6a]H){2|C<4>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]P[5]){1|C<4>,1|O<1>,2|H<1>,6|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(C[4]C[4]2H)(O){1|C<4>,4|C<3>,6|H<1>}	109.9615	0.397	2	109.9615	0.157	2	109.9615	0.157	2	110.3126	0.315	18	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:4:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:C[6]-4:O-1:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[5]C[6]O)(C[6a]C[6,6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6,6a]H)(C[5]C[5]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6]C[6]2H)(O)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[5]C[6]O)(C[6a]C[6,6a]H){2|C<4>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6,6a]H)(C[5]C[5]H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6]C[6]2H)(O){3|C<4>,4|C<3>,5|H<1>}	110.1940	0.000	1	110.1940	0.000	1	110.1940	0.000	1	110.3126	0.315	18	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:4:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:O-1:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]C)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(O)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H){4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]C){1|O<1>,2|C<3>,4|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(O){3|H<1>,5|C<3>}	110.1180	0.000	1	110.1180	0.000	1	110.1180	0.000	1	110.3126	0.315	18	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:4:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	N[5,5a]-3:C[5,6a]-3:C[6a]-3:	C[5,5a]-3:C[5,6a]-3:C-4:O-1:	C[5,6a](C[5,6a]N[5,5a]C[6a])(P[5]C[5,5a]CO)(C[6a]C[6a]H)	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a])(CC3)(O)	C[5,6a](C[5,6a]N[5,5a]C[6a])(P[5]C[5,5a]CO)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5,6a](N[5,5a]C[5,5a]C[5a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|C<4>,1|N<2>,1|O<1>,2|C<3>,3|H<1>}	P[5](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a])(CC3)(O){1|H<1>,4|C<3>}	111.4900	0.000	1	111.4900	0.000	1	111.4900	0.000	1	110.3126	0.315	18	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:4:2:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C-4:O-2:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]CO)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(OIn)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]CO)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(OIn){2|H<1>,4|C<3>}	109.2405	0.033	2	109.2405	0.001	2	109.2405	0.001	2	109.2405	0.001	2	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:4:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C-4:B-4:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]BC)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(BH3)	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]BC)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|B<4>,1|C<4>,3|C<3>,3|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(BH3){2|H<1>,4|C<3>}	110.6200	0.332	2	110.6200	0.110	2	110.6200	0.110	2	109.4432	0.866	6	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:4:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]CC)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])2(CC3)2	C[5,6a](C[5,6a]C[5,6a]C[6a])(P[5]C[5,6a]CC)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){2|C<4>,3|C<3>,3|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])2(CC3)2{2|H<1>,4|C<3>}	108.8547	0.146	4	108.8547	0.021	4	108.8547	0.021	4	109.4432	0.866	6	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:4:4:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a]-3:C[3x6]-4:C[3x6]-4:C[5]-4:	C[5,6a](C[5,6a]C[6a]N[5])(P[5]C[3x6]2C[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(N[5]C[5]C)	P[5](C[5,6a]C[5,6a]C[6a])(C[3x6]C[6,6]3)2(C[5]N[5]HO)	C[5,6a](C[5,6a]C[6a]N[5])(P[5]C[3x6]2C[5])(C[6a]C[6a]H){1|C<3>,1|O<2>,3|H<1>,7|C<4>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[3x6]C[6,6]3)2(C[5]N[5]HO){13|H<1>,2|C<3>,7|C<4>}	108.2000	0.000	1	108.2000	0.000	1	108.2000	0.000	1	108.2727	0.060	3	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:4:4:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:N[5,5]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-4:C[3x6]-4:C[3x6]-4:	C[5,6a](C[5,6a]N[5,5]C[6a])(P[5]C[3x6]2C[5,5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(N[5,5]C[5,5]C[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(C[3x6]C[6,6]3)2	C[5,6a](C[5,6a]N[5,5]C[6a])(P[5]C[3x6]2C[5,5])(C[6a]C[6a]H){1|C<3>,1|N<3>,3|H<1>,7|C<4>}	C[5,6a](C[5,6a]C[6a]P[5])(N[5,5]C[5,5]C[5])(C[6a]C[6a]H){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(C[3x6]C[6,6]3)2{13|H<1>,3|C<3>,8|C<4>}	108.5450	0.000	1	108.5450	0.000	1	108.5450	0.000	1	108.2727	0.060	3	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:4:4:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:N[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-4:C[6]-4:C[6]-4:	C[5,6a](C[5,6a]C[6a]N[5])(P[5]C[5]C[6]2)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(N[5]C[6a]C[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HO)(C[6]C[6]2H)2	C[5,6a](C[5,6a]C[6a]N[5])(P[5]C[5]C[6]2)(C[6a]C[6a]H){1|O<2>,2|C<3>,4|C<4>,5|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(N[5]C[6a]C[5])(C[6a]C[6a]H){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HO)(C[6]C[6]2H)2{3|C<3>,4|C<4>,9|H<1>}	108.0730	0.000	1	108.0730	0.000	1	108.0730	0.000	1	108.2727	0.060	3	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:6:3:3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:O[4,5]-3:C[6a]-3:	C[5,6a]-3:In[4,5]-6:C[6a]-3:C[6a]-3:	C[5,6a](C[5,6a]O[4,5]C[6a])(P[5]In[4,5]C[6a]2)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(O[4,5]In[4,5]2)(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(In[4,5]O[4,5]2Cl2O)(C[6a]C[6a]2)2	C[5,6a](C[5,6a]O[4,5]C[6a])(P[5]In[4,5]C[6a]2)(C[6a]C[6a]H){1|In<6>,2|Cl<1>,1|C<4>,1|H<1>,1|O<2>,1|O<3>,5|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(O[4,5]In[4,5]2)(C[6a]C[6a]H){4|Cl<1>,1|O<3>,1|P<4>,2|H<1>,2|O<2>,3|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(In[4,5]O[4,5]2Cl2O)(C[6a]C[6a]2)2{1|In<6>,5|H<1>,7|C<3>}	118.2330	0.000	1	118.2330	0.000	1	118.2330	0.000	1	118.2330	0.000	1	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	5:3:4:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	N[5,5]-3:C[5,6a]-3:C[6a]-3:	Nb[5,5]-5:C[5,6a]-3:C-4:C-4:	C[5,6a](C[5,6a]N[5,5]C[6a])(P[5]Nb[5,5]CC)(C[6a]C[6a]H)	C[5,6a](N[5,5]C[5,6a]Nb[5,5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](Nb[5,5]N[5,5]P[5]CO)(C[5,6a]C[5,6a]C[6a])(CCCH)2	C[5,6a](C[5,6a]N[5,5]C[6a])(P[5]Nb[5,5]CC)(C[6a]C[6a]H){1|C<2>,1|C<4>,1|H<1>,1|O<2>,1|P<4>,2|C<3>}	C[5,6a](N[5,5]C[5,6a]Nb[5,5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|C<2>,1|O<2>,1|P<4>,2|C<4>,2|H<1>,3|C<3>}	P[5](Nb[5,5]N[5,5]P[5]CO)(C[5,6a]C[5,6a]C[6a])(CCCH)2{1|H<1>,2|C<4>,4|C<3>}	114.3985	1.225	2	114.3985	1.502	2	114.3985	1.502	2	114.3985	1.502	2	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	6:3:3:3:	C[5,6a]-3:P[5]-4:C[6a]-3:	O[4,4,5]-3:C[5,6a]-3:C[6a]-3:	In[3x4,5]-6:C[5,6a]-3:C[6a]-3:C[6a]-3:	C[5,6a](C[5,6a]O[4,4,5]C[6a])(P[5]In[3x4,5]C[6a]2)(C[6a]C[6a]H)	C[5,6a](O[4,4,5]In[3x4,5,5]In[3x4,5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](In[3x4,5]O[4,4,5]3Cl2)(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2	C[5,6a](C[5,6a]O[4,4,5]C[6a])(P[5]In[3x4,5]C[6a]2)(C[6a]C[6a]H){1|In<6>,2|Cl<1>,2|H<1>,2|O<3>,5|C<3>}	C[5,6a](O[4,4,5]In[3x4,5,5]In[3x4,5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){3|Cl<1>,2|H<1>,2|O<3>,2|P<4>,3|C<3>}	P[5](In[3x4,5]O[4,4,5]3Cl2)(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2{1|In<6>,5|H<1>,8|C<3>}	117.7350	0.000	1	117.7350	0.000	1	117.7350	0.000	1	117.7350	0.000	1	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	6:3:4:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	N[5,5]-3:C[5,6a]-3:C[6a]-3:	Nb[5,5]-6:C[5,6a]-3:C-4:C-4:	C[5,6a](C[5,6a]N[5,5]C[6a])(P[5]Nb[5,5]CC)(C[6a]C[6a]H)	C[5,6a](N[5,5]C[5,6a]Nb[5,5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](Nb[5,5]N[5,5]P[5]CCO)(C[5,6a]C[5,6a]C[6a])(CCCH)2	C[5,6a](C[5,6a]N[5,5]C[6a])(P[5]Nb[5,5]CC)(C[6a]C[6a]H){1|H<1>,1|O<2>,1|P<4>,2|C<3>,3|C<4>}	C[5,6a](N[5,5]C[5,6a]Nb[5,5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|O<2>,1|P<4>,2|H<1>,3|C<3>,4|C<4>}	P[5](Nb[5,5]N[5,5]P[5]CCO)(C[5,6a]C[5,6a]C[6a])(CCCH)2{1|H<1>,2|C<4>,4|C<3>}	113.3485	0.264	2	113.3485	0.070	2	114.0632	0.987	4	114.3860	1.043	6	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	6:3:4:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	N[5,5]-3:C[5,6a]-3:C[6a]-3:	Nb[5,5]-6:C[5,6a]-3:C-4:C-4:	C[5,6a](C[5,6a]N[5,5]C[6a])(P[5]Nb[5,5]CC)(C[6a]C[6a]H)	C[5,6a](N[5,5]C[5,6a]Nb[5,5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](Nb[5,5]N[5,5]P[5]COO)(C[5,6a]C[5,6a]C[6a])(CCCH)2	C[5,6a](C[5,6a]N[5,5]C[6a])(P[5]Nb[5,5]CC)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|P<4>,2|O<2>,3|C<3>}	C[5,6a](N[5,5]C[5,6a]Nb[5,5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){1|P<4>,2|C<4>,2|H<1>,2|O<2>,4|C<3>}	P[5](Nb[5,5]N[5,5]P[5]COO)(C[5,6a]C[5,6a]C[6a])(CCCH)2{1|H<1>,2|C<4>,4|C<3>}	114.7780	0.921	2	114.7780	0.848	2	114.0632	0.987	4	114.3860	1.043	6	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	6:3:4:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	N[5,6]-3:C[5,6a]-3:C[6a]-3:	Nb[5,6]-6:C[5,6a]-3:C-4:C-4:	C[5,6a](C[5,6a]N[5,6]C[6a])(P[5]Nb[5,6]CC)(C[6a]C[6a]H)	C[5,6a](N[5,6]C[6,6a]Nb[5,6])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](Nb[5,6]N[5,6]N[6]Cl2N)(C[5,6a]C[5,6a]C[6a])(CCCH)2	C[5,6a](C[5,6a]N[5,6]C[6a])(P[5]Nb[5,6]CC)(C[6a]C[6a]H){2|Cl<1>,1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5,6a](N[5,6]C[6,6a]Nb[5,6])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){2|Cl<1>,1|N<2>,1|N<3>,2|C<4>,2|H<1>,3|C<3>}	P[5](Nb[5,6]N[5,6]N[6]Cl2N)(C[5,6a]C[5,6a]C[6a])(CCCH)2{1|H<1>,1|P<4>,4|C<3>}	115.0315	1.002	2	115.0315	1.004	2	115.0315	1.004	2	114.3860	1.043	6	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:3:	7:3:4:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	N[5,5]-3:C[5,6a]-3:C[6a]-3:	Nb[5,5]-7:C[5,6a]-3:C-4:C-4:	C[5,6a](C[5,6a]N[5,5]C[6a])(P[5]Nb[5,5]CC)(C[6a]C[6a]H)	C[5,6a](N[5,5]Nb[5,5]C[5,6])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](Nb[5,5]N[5,5]P[5]Cl4)(C[5,6a]C[5,6a]C[6a])(CCCH)2	C[5,6a](C[5,6a]N[5,5]C[6a])(P[5]Nb[5,5]CC)(C[6a]C[6a]H){4|Cl<1>,1|C<4>,1|H<1>,1|P<4>,2|C<3>}	C[5,6a](N[5,5]Nb[5,5]C[5,6])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){4|Cl<1>,1|C<2>,1|P<4>,2|C<3>,2|C<4>,2|H<1>}	P[5](Nb[5,5]N[5,5]P[5]Cl4)(C[5,6a]C[5,6a]C[6a])(CCCH)2{1|H<1>,2|C<4>,4|C<3>}	112.9150	0.000	1	112.9150	0.000	1	112.9150	0.000	1	112.9150	0.000	1	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:4:	3:3:2:3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[6a]-3:O[5]-2:C-3:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]O[5]C)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]O[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(CCS)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]O[5]C)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]O[5]CC){2|H<1>,3|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(CCS){1|H<1>,4|C<3>,4|C<4>}	110.9425	0.441	2	110.9425	0.194	2	110.9425	0.194	2	110.9425	0.194	2	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:4:	3:3:2:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[6a]-3:O[5]-2:B-4:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]O[5]B)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]O[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(BH3)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]O[5]B)(C[6a]C[6a]H){3|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|B<4>,2|C<3>,2|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(BH3){4|C<3>,5|H<1>}	108.5855	0.634	2	108.5855	0.402	2	108.5855	0.402	2	109.5563	3.029	3	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:4:	3:3:2:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[6a]-3:O[5]-2:C-4:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]O[5]C)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]O[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(CSeCC)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]O[5]C)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<4>,2|C<3>,2|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(CSeCC){2|C<4>,3|H<1>,4|C<3>}	111.4980	0.000	1	111.4980	0.000	1	111.4980	0.000	1	109.5563	3.029	3	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:4:	3:3:3:2:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:S[5]-4:	C[5,6a]-3:C[6a]-3:C[6a]-3:N[5]-2:	C[5,6a](C[5,6a]C[6a]S[5])(P[5]C[6a]2N[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(S[5]N[5]OO)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(N[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(P[5]C[6a]2N[5])(C[6a]C[6a]H){2|H<1>,2|O<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<4>,1|H<1>,3|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(N[5]S[5]){2|O<1>,5|H<1>,6|C<3>}	108.9380	0.000	1	108.9380	0.000	1	108.9380	0.000	1	108.9380	0.000	1	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:4:	3:3:3:3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[6a]-3:C[6a]-3:C[5]-3:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]2C[5])(C[6a]C[6a]C)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]2C[5])(C[6a]C[6a]C){1|C<4>,2|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]CC){2|C<4>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C){1|B<4>,5|C<4>,7|C<3>}	109.4230	0.000	1	109.4230	0.000	1	109.4230	0.000	1	109.1870	0.111	2	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:4:	3:3:3:3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[6a]-3:C[6a]-3:N[5]-3:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]2N[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]N[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(N[5]C[5]C)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]2N[5])(C[6a]C[6a]H){1|C<4>,4|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]N[5]HH){1|C<4>,2|H<1>,3|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(N[5]C[5]C){6|C<3>,7|H<1>}	108.9510	0.000	1	108.9510	0.000	1	108.9510	0.000	1	109.1870	0.111	2	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:4:	3:3:3:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:N[5]-4:	C[5,6a]-3:C[6a]-3:C[6a]-3:B[5]-4:	C[5,6a](C[5,6a]C[6a]N[5])(P[5]C[6a]2B[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(N[5]B[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(B[5]N[5]HH)	C[5,6a](C[5,6a]C[6a]N[5])(P[5]C[6a]2B[5])(C[6a]C[6a]H){2|C<4>,4|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(N[5]B[5]CC){3|C<3>,4|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(B[5]N[5]HH){2|C<4>,5|H<1>,6|C<3>}	112.0090	0.000	1	112.0090	0.000	1	112.0090	0.000	1	112.0090	0.000	1	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:4:	3:3:4:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[6a]-3:C[5]-4:O-1:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(O)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]O)(C[6a]C[6a]H){3|C<3>,6|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]HH){1|O<1>,2|C<3>,4|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(O){4|C<3>,5|H<1>}	110.3145	0.053	2	110.3145	0.003	2	110.3145	0.003	2	110.0527	0.207	3	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:4:	3:3:4:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[6a]-3:C[5]-4:S-1:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]S)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(S)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]S)(C[6a]C[6a]H){3|C<3>,6|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]HH){1|S<1>,2|C<3>,4|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(S){4|C<3>,5|H<1>}	109.5290	0.000	1	109.5290	0.000	1	109.5290	0.000	1	110.0527	0.207	3	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:4:	3:3:4:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[6a]-3:C[5]-4:B-4:	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]B)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CH)(BH3)	C[5,6a](C[5,6a]C[6a]C[5])(P[5]C[6a]C[5]B)(C[6a]C[6a]H){1|C<4>,3|C<3>,5|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]HH){1|B<4>,1|C<4>,2|C<3>,3|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CH)(BH3){4|C<3>,5|H<1>}	111.0260	0.000	1	111.0260	0.000	1	111.0260	0.000	1	111.0260	0.000	1	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:3:4:	3:4:3:3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:N[5]-4:	C[5,6a]-3:B[5]-4:C[6a]-3:C[6a]-3:	C[5,6a](C[5,6a]C[6a]N[5])(P[5]C[6a]2B[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(N[5]B[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(B[5]N[5]BrH)(C[6a]C[6a]2)2	C[5,6a](C[5,6a]C[6a]N[5])(P[5]C[6a]2B[5])(C[6a]C[6a]H){1|Br<1>,2|C<4>,3|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(N[5]B[5]CC){1|Br<1>,3|C<3>,3|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(B[5]N[5]BrH)(C[6a]C[6a]2)2{2|C<4>,5|H<1>,6|C<3>}	112.5110	0.000	1	112.5110	0.000	1	112.5110	0.000	1	112.5110	0.000	1	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:4:3:	3:2:4:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:Ge[5]-2:C-4:C-4:	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Ge[5]CC)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Ge[5]CC)(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(Ge[5]P[5])(CH3)2	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Ge[5]CC)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Ge[5]CC)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(Ge[5]P[5])(CH3)2{1|H<1>,2|C<3>,2|C<4>}	119.0648	0.956	16	119.0648	0.914	16	119.0648	0.914	16	119.0648	0.914	16	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:4:3:	3:3:3:2:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:B[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[6a]-3:O[5]-2:	C[5,6a](C[5,6a]C[6a]B[5])(P[5]C[6a]2O[5])(C[6a]C[6a]F)	C[5,6a](C[5,6a]C[6a]P[5])(B[5]C[6a]O[5]F)(C[6a]C[6a]F)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(O[5]B[5])	C[5,6a](C[5,6a]C[6a]B[5])(P[5]C[6a]2O[5])(C[6a]C[6a]F){3|F<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(B[5]C[6a]O[5]F)(C[6a]C[6a]F){2|F<1>,5|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(O[5]B[5]){2|F<1>,4|C<4>,7|C<3>}	108.2630	0.000	1	108.2630	0.000	1	108.2630	0.000	1	117.5558	31.129	5	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:4:3:	3:3:3:2:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[6a]-3:S[5]-2:	C[5,6a](C[5,6a]C[6a]P[5])(P[5]C[6a]2S[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(P[5]C[6a]2S[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(S[5]P[5])	C[5,6a](C[5,6a]C[6a]P[5])(P[5]C[6a]2S[5])(C[6a]C[6a]H){2|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(P[5]C[6a]2S[5])(C[6a]C[6a]H){2|H<1>,7|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(S[5]P[5]){5|H<1>,8|C<3>}	119.8790	2.350	4	119.8790	5.523	4	119.8790	5.523	4	117.5558	31.129	5	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:4:3:	3:3:3:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[6a]-3:C[5]-4:	C[5,6a](C[5,6a]C[6a]P[5])(P[5]C[6a]2C[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(P[5]C[6a]2C[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(C[5]P[5]HH)	C[5,6a](C[5,6a]C[6a]P[5])(P[5]C[6a]2C[5])(C[6a]C[6a]H){4|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(P[5]C[6a]2C[5])(C[6a]C[6a]H){4|H<1>,7|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(C[5]P[5]HH){5|H<1>,8|C<3>}	113.3965	2.562	2	113.3965	6.563	2	113.3965	6.563	2	113.3965	6.563	2	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:4:3:	3:3:4:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:S-1:	C[5,6a](C[5,6a]C[6a]P[5])(P[5]C[6a]C[5]S)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(P[5]C[6a]C[5]S)(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]P[5]HH)(S)	C[5,6a](C[5,6a]C[6a]P[5])(P[5]C[6a]C[5]S)(C[6a]C[6a]H){1|S<1>,4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(P[5]C[6a]C[5]S)(C[6a]C[6a]H){1|S<1>,4|C<3>,4|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]P[5]HH)(S){1|S<1>,3|H<1>,5|C<3>}	116.3810	0.000	1	116.3810	0.000	1	116.3810	0.000	1	116.3810	0.000	1	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:4:3:	3:3:4:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:Ge[5]-3:C-4:C-4:	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Ge[5]CC)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Ge[5]CC)(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(Ge[5]P[5]Br)(CH3)2	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Ge[5]CC)(C[6a]C[6a]H){1|Br<1>,1|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Ge[5]CC)(C[6a]C[6a]H){1|Br<1>,1|C<3>,2|C<4>,2|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(Ge[5]P[5]Br)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	117.9290	1.225	2	117.9290	1.500	2	117.9290	1.500	2	117.9290	1.500	2	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:4:3:	3:4:3:3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:Ga[5]-4:C[6a]-3:C[6a]-3:	C[5,6a](C[5,6a]C[6a]P[5])(P[5]C[6a]2Ga[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(P[5]C[6a]2Ga[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(Ga[5]P[5]Cl2)(C[6a]C[6a]2)2	C[5,6a](C[5,6a]C[6a]P[5])(P[5]C[6a]2Ga[5])(C[6a]C[6a]H){2|Cl<1>,2|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(P[5]C[6a]2Ga[5])(C[6a]C[6a]H){2|Cl<1>,2|H<1>,7|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(Ga[5]P[5]Cl2)(C[6a]C[6a]2)2{5|H<1>,8|C<3>}	120.1560	0.478	2	120.1560	0.228	2	120.1560	0.228	2	120.1560	0.228	2	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:4:3:	3:4:3:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6a]-3:C[5]-4:C[6a]-3:B-4:	C[5,6a](C[5,6a]C[5,6]C[6a])(P[5]C[6a]C[5]B)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(C[5,6]C[5]C[6]2)(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)(C[6a]C[6a]2)(BH3)	C[5,6a](C[5,6a]C[5,6]C[6a])(P[5]C[6a]C[5]B)(C[6a]C[6a]H){4|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[5,6]C[5]C[6]2)(C[6a]C[6a]H){1|B<4>,2|O<2>,4|C<3>,4|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)(C[6a]C[6a]2)(BH3){3|H<1>,6|C<3>}	112.2090	0.000	1	112.2090	0.000	1	112.2090	0.000	1	112.2090	0.000	1	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:4:3:	3:4:4:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:In[5]-4:C-4:C-4:	C[5,6a](C[5,6a]C[6a]P[5])(P[5]In[5]CC)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(P[5]In[5]CC)(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(In[5]P[5]Br2)(CH3)2	C[5,6a](C[5,6a]C[6a]P[5])(P[5]In[5]CC)(C[6a]C[6a]H){2|Br<1>,1|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(P[5]In[5]CC)(C[6a]C[6a]H){2|Br<1>,1|C<3>,2|C<4>,2|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(In[5]P[5]Br2)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	124.3880	0.000	1	124.3880	0.000	1	123.8850	0.506	2	123.8850	0.506	2	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:4:3:	3:4:4:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:In[5]-4:C-4:C-4:	C[5,6a](C[5,6a]C[6a]P[5])(P[5]In[5]CC)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(P[5]In[5]CC)(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(In[5]P[5]II)(CH3)2	C[5,6a](C[5,6a]C[6a]P[5])(P[5]In[5]CC)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>,2|I<1>}	C[5,6a](C[5,6a]C[6a]P[5])(P[5]In[5]CC)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>,2|I<1>}	P[5](C[5,6a]C[5,6a]C[6a])(In[5]P[5]II)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	123.3820	0.000	1	123.3820	0.000	1	123.8850	0.506	2	123.8850	0.506	2	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:4:3:	3:6:4:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:Ga[5,5]-6:C-4:C-4:	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Ga[5,5]CC)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Ga[5,5]CC)(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]P[5]3Br2)(CH3)2	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Ga[5,5]CC)(C[6a]C[6a]H){2|Br<1>,1|C<3>,2|C<4>,2|H<1>,2|P<4>}	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Ga[5,5]CC)(C[6a]C[6a]H){2|Br<1>,1|C<3>,2|C<4>,2|H<1>,2|P<4>}	P[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]P[5]3Br2)(CH3)2{1|H<1>,4|C<3>,6|C<4>}	120.6785	0.182	2	120.6785	0.033	2	120.5270	0.203	4	120.4649	0.343	8	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:4:3:	3:6:4:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:Ga[5,5]-6:C-4:C-4:	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Ga[5,5]CC)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Ga[5,5]CC)(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]P[5]3Cl2)(CH3)2	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Ga[5,5]CC)(C[6a]C[6a]H){2|Cl<1>,1|C<3>,2|C<4>,2|H<1>,2|P<4>}	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Ga[5,5]CC)(C[6a]C[6a]H){2|Cl<1>,1|C<3>,2|C<4>,2|H<1>,2|P<4>}	P[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]P[5]3Cl2)(CH3)2{1|H<1>,4|C<3>,6|C<4>}	120.3755	0.695	2	120.3755	0.483	2	120.5270	0.203	4	120.4649	0.343	8	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:4:3:	3:6:4:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:Ge[5]-6:C-4:C-4:	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Ge[5]CC)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Ge[5]CC)(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(Ge[5]P[5]F4)(CH3)2	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Ge[5]CC)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>,4|F<1>}	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Ge[5]CC)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>,4|F<1>}	P[5](C[5,6a]C[5,6a]C[6a])(Ge[5]P[5]F4)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	121.0425	0.056	2	121.0425	0.003	2	121.0425	0.003	2	120.4649	0.343	8	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:4:3:	3:6:4:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:Si[5]-6:C-4:C-4:	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Si[5]CC)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Si[5]CC)(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(Si[5]P[5]Cl4)(CH3)2	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Si[5]CC)(C[6a]C[6a]H){4|Cl<1>,1|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Si[5]CC)(C[6a]C[6a]H){4|Cl<1>,1|C<3>,2|C<4>,2|H<1>}	P[5](C[5,6a]C[5,6a]C[6a])(Si[5]P[5]Cl4)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	119.7630	0.345	2	119.7630	0.119	2	119.7630	0.119	2	120.4649	0.343	8	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:4:3:	3:8:4:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:Nb[5,5]-8:C-4:C-4:	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Nb[5,5]CC)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Nb[5,5]CC)(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(Nb[5,5]P[5]3Cl4)(CH3)2	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Nb[5,5]CC)(C[6a]C[6a]H){4|Cl<1>,1|C<3>,2|C<4>,2|H<1>,2|P<4>}	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Nb[5,5]CC)(C[6a]C[6a]H){4|Cl<1>,1|C<3>,2|C<4>,2|H<1>,2|P<4>}	P[5](C[5,6a]C[5,6a]C[6a])(Nb[5,5]P[5]3Cl4)(CH3)2{1|H<1>,4|C<3>,6|C<4>}	119.1800	0.000	1	119.1800	0.000	1	117.8052	0.803	5	117.8052	0.803	5	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:4:3:	3:8:4:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:Nb[5,5]-8:C-4:C-4:	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Nb[5,5]CC)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Nb[5,5]CC)(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(Nb[5,5]P[5]3F4)(CH3)2	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Nb[5,5]CC)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>,2|P<4>,4|F<1>}	C[5,6a](C[5,6a]C[6a]P[5])(P[5]Nb[5,5]CC)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>,2|P<4>,4|F<1>}	P[5](C[5,6a]C[5,6a]C[6a])(Nb[5,5]P[5]3F4)(CH3)2{1|H<1>,4|C<3>,6|C<4>}	117.4615	0.532	4	117.4615	0.283	4	117.8052	0.803	5	117.8052	0.803	5	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	3:4:3:	4:3:3:1:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[6a,6a]-3:C[5,6]-4:C[5,6a]-3:	C[5,6]-4:C[5,6a]-3:C[6a]-3:O-1:	C[5,6a](C[5,6a]C[6a,6a]C[5,6])(P[5]C[5,6]C[6a]O)(C[6a]C[6a]H)	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[6a]P[5])	P[5](C[5,6]C[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[6a,6a]C[5,6])(P[5]C[5,6]C[6a]O)(C[6a]C[6a]H){1|C<4>,2|H<1>,6|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[6a]P[5]){1|C<4>,1|O<1>,2|H<1>,7|C<3>}	P[5](C[5,6]C[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O){1|C<4>,6|H<1>,7|C<3>}	111.6990	0.600	2	111.6990	0.360	2	111.6990	0.360	2	111.6990	0.360	2	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	3:4:3:	4:3:3:	3:3:3:3:	C[5,6a]-3:P[5]-4:C[6a]-3:	Ge[4,5]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:Ge[4,5]-3:C[6a]-3:C[6a]-3:	C[5,6a](C[5,6a]Ge[4,5]C[6a])(P[5]Ge[4,5]C[6a]2)(C[6a]C[6a]H)	C[5,6a](Ge[4,5]Ge[4,5]C[6a]P[4])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a]C[6a])(Ge[4,5]Ge[4,5]C[4])(C[6a]C[6a]2)2	C[5,6a](C[5,6a]Ge[4,5]C[6a])(P[5]Ge[4,5]C[6a]2)(C[6a]C[6a]H){1|P<2>,2|H<1>,7|C<3>}	C[5,6a](Ge[4,5]Ge[4,5]C[6a]P[4])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){2|H<1>,6|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(Ge[4,5]Ge[4,5]C[4])(C[6a]C[6a]2)2{1|C<4>,1|P<2>,5|H<1>,7|C<3>}	117.2835	0.108	2	117.2835	0.012	2	117.2835	0.012	2	117.2835	0.012	2	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	4:3:3:	3:3:3:	6:3:3:3:	P[5]-4:C[5,6a]-3:C[6a]-3:	O[4,4,5]-3:C[5,6a]-3:C[6a]-3:	In[3x4,5,5]-6:C[5,6a]-3:C[6a]-3:C[6a]-3:	C[5,6a](P[5]In[3x4,5,5]C[6a]2)(C[5,6a]O[4,4,5]C[6a])(C[6a]C[6a]H)	C[5,6a](O[4,4,5]In[3x4,5,5]In[3x4,5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	P[5](In[3x4,5,5]O[4,4,5]3P[5]Cl)(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2	C[5,6a](P[5]In[3x4,5,5]C[6a]2)(C[5,6a]O[4,4,5]C[6a])(C[6a]C[6a]H){1|Cl<1>,1|In<6>,1|P<4>,2|H<1>,2|O<3>,5|C<3>}	C[5,6a](O[4,4,5]In[3x4,5,5]In[3x4,5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){3|Cl<1>,2|H<1>,2|O<3>,2|P<4>,3|C<3>}	P[5](In[3x4,5,5]O[4,4,5]3P[5]Cl)(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2{11|C<3>,1|In<6>,5|H<1>}	118.9455	0.190	2	118.9455	0.036	2	118.9455	0.036	2	118.9455	0.036	2	111.8920	15.660	254	111.4578	14.777	407
727	727	955	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	P[5]	4:3:3:	3:3:4:	3:3:3:3:	P[5]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[6]-3:C[6a]-3:C[5]-3:	C[5,6a](P[5]C[6a]C[5]C[6])(C[5,6a]C[6a]C[5])(C[6a]C[6a]C)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6]C[6])(C[6a]C[6a]2)(C[5]C[5]C)	C[5,6a](P[5]C[6a]C[5]C[6])(C[5,6a]C[6a]C[5])(C[6a]C[6a]C){1|C<4>,2|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(C[5]C[5]CC){2|C<4>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6]C[6])(C[6a]C[6a]2)(C[5]C[5]C){1|B<4>,6|C<3>,6|C<4>}	109.7460	0.000	1	109.7460	0.000	1	109.7460	0.000	1	109.7460	0.000	1	111.8920	15.660	254	111.4578	14.777	407
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5,5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5,5a]-3:N[5a]-2:N-3:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(NOO)	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]N[5a]N)(C[5]N[5]N)	N(C[5a]C[5,5a]N[5a])(O)2	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(NOO){1|C<3>,1|N<2>,2|N<3>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]N[5a]N)(C[5]N[5]N){2|N<3>}	N(C[5a]C[5,5a]N[5a])(O)2	130.6790	0.000	1	130.6790	0.000	1	130.6790	0.000	1	130.6790	0.000	1	128.9370	1.774	6	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5,5a]	N	3:2:3:	3:3:4:	3:1:1:	C[5,5a]-3:N[5a]-2:N-3:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:H-1:H-1:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NHH)	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]N)(C[5]N[5]HH)	N(C[5a]C[5,5a]N[5a])(H)2	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NHH){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]N)(C[5]N[5]HH){2|C<3>,2|H<1>}	N(C[5a]C[5,5a]N[5a])(H)2	127.5515	0.009	2	127.5515	0.000	2	127.5515	0.000	2	127.5515	0.000	2	128.9370	1.774	6	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5,5a]	N	3:2:3:	3:3:4:	3:3:1:	C[5,5a]-3:N[5a]-2:N-3:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:C-3:H-1:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NCH)	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]N)(C[5]N[5]HH)	N(C[5a]C[5,5a]N[5a])(CC[6a]O)(H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NCH){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]N)(C[5]N[5]HH){2|C<3>,2|H<1>}	N(C[5a]C[5,5a]N[5a])(CC[6a]O)(H)	130.2650	0.000	1	130.2650	0.000	1	130.2650	0.000	1	130.2650	0.000	1	128.9370	1.774	6	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5,5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5,5a]-3:C[5a]-3:N-3:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]N[5a]H)(NOO)	C[5,5a](N[5,5a]N[5a]C[5])(C[5a]C[5a]N)(C[5]C[5]C)	N(C[5a]C[5,5a]C[5a])(O)2	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]N[5a]H)(NOO){1|C<3>,2|C<4>}	C[5,5a](N[5,5a]N[5a]C[5])(C[5a]C[5a]N)(C[5]C[5]C){5|H<1>}	N(C[5a]C[5,5a]C[5a])(O)2	129.0960	0.000	1	129.0960	0.000	1	129.0960	0.000	1	129.0960	0.000	1	128.9370	1.774	6	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5,5a]	N	3:3:3:	3:3:3:	3:3:4:	C[5,5a]-3:C[5a,6a]-3:N-3:	C[5,5a]-3:C[5,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C-4:	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(NC[6a]C)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]N)	N(C[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(CCHH)	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(NC[6a]C){1|H<1>,5|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]N){1|H<1>,1|N<3>,4|C<3>}	N(C[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(CCHH)	128.4790	0.000	1	128.4790	0.000	1	128.4790	0.000	1	128.4790	0.000	1	128.9370	1.774	6	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a,5a]-3:N[5a]-2:N-3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	C[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]C[5a,5a]N[5a])(O)2	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|C<4>,1|N<2>,1|N<3>}	C[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>,1|O<1>}	N(C[5a]C[5a,5a]N[5a])(O)2	128.1815	0.209	2	128.1815	0.044	2	128.1815	0.044	2	128.1815	0.044	2	128.0899	4.042	15	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a,5a]-3:N[5a]-2:N-3:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]N[5a]C)	N(C[5a]C[5a,5a]N[5a])(O)2	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<2>,2|C<4>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]N[5a]C){1|C<4>,1|N<3>}	N(C[5a]C[5a,5a]N[5a])(O)2	128.4650	0.539	2	128.4650	0.290	2	128.1824	0.362	8	128.6215	0.917	12	128.0899	4.042	15	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a,5a]-3:N[5a]-2:N-3:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]N[5a]H)	N(C[5a]C[5a,5a]N[5a])(O)2	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<2>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]N[5a]H){1|H<1>,1|N<3>}	N(C[5a]C[5a,5a]N[5a])(O)2	128.1908	0.655	5	128.1908	0.429	5	128.1824	0.362	8	128.6215	0.917	12	128.0899	4.042	15	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a,5a]-3:N[5a]-2:N-3:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]N[5a]N)	N(C[5a]C[5a,5a]N[5a])(O)2	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<2>,2|N<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]N[5a]N){2|N<3>}	N(C[5a]C[5a,5a]N[5a])(O)2	127.5750	0.000	1	127.5750	0.000	1	128.1824	0.362	8	128.6215	0.917	12	128.0899	4.042	15	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a,5a]-3:N[5a]-2:N-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(C[5a]N[5a]N)	N(C[5a]C[5a,5a]N[5a])(O)2	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|N<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(C[5a]N[5a]N){1|C<3>,1|N<3>,2|N<2>}	N(C[5a]C[5a,5a]N[5a])(O)2	128.2490	0.000	1	128.2490	0.000	1	129.4998	0.973	4	128.6215	0.917	12	128.0899	4.042	15	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a,5a]-3:N[5a]-2:N-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]N[5a]C[5])(C[5a]N[5a]N)	N(C[5a]C[5a,5a]N[5a])(O)2	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|N<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]N[5a]C[5])(C[5a]N[5a]N){1|C<3>,1|N<3>,2|N<2>}	N(C[5a]C[5a,5a]N[5a])(O)2	129.9167	0.646	3	129.9167	0.417	3	129.4998	0.973	4	128.6215	0.917	12	128.0899	4.042	15	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,5a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(NHH)	C[5a,5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,5a]S[5a]2)(C[5a]C[5a]N)	N(C[5a]C[5a,5a]C[5a])(H)2	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(NHH){1|C<3>,1|N<2>,1|S<2>}	C[5a,5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,5a]S[5a]2)(C[5a]C[5a]N){3|C<3>}	N(C[5a]C[5a,5a]C[5a])(H)2	121.5280	0.000	1	121.5280	0.000	1	121.5280	0.000	1	121.5280	0.000	1	128.0899	4.042	15	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6,6]	N	3:3:3:	3:4:3:	3:1:1:	C[5a,6,6]-3:C[5a]-3:N-3:	C[5a,6,6]-3:C[3,6,6]-4:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6,6]C[5a,6,6]C[3,6,6])(C[5a]N[5a]H)(NOO)	C[5a,6,6](C[5a,6,6]C[5,3x6]N[5a])(C[3,6,6]C[3,5,6]2H)(C[5a]C[5a]N)	N(C[5a]C[5a,6,6]C[5a])(O)2	C[5a](C[5a,6,6]C[5a,6,6]C[3,6,6])(C[5a]N[5a]H)(NOO){1|H<1>,4|C<4>}	C[5a,6,6](C[5a,6,6]C[5,3x6]N[5a])(C[3,6,6]C[3,5,6]2H)(C[5a]C[5a]N){3|H<1>,4|C<4>}	N(C[5a]C[5a,6,6]C[5a])(O)2	127.7640	0.000	1	127.7640	0.000	1	127.7640	0.000	1	127.7640	0.000	1	127.7640	0.000	1	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6]	N	3:2:3:	3:3:3:	3:1:1:	C[5a,6]-3:N[5a]-2:N-3:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6]C[6,6a]N[5a,6])(N[5a]C[5a])(NOO)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]N[5a]N)	N(C[5a]C[5a,6]N[5a])(O)2	C[5a](C[5a,6]C[6,6a]N[5a,6])(N[5a]C[5a])(NOO){2|C<3>,2|C<4>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]N[5a]N){2|C<3>,2|C<4>,3|H<1>}	N(C[5a]C[5a,6]N[5a])(O)2	128.4710	0.000	1	128.4710	0.000	1	128.4710	0.000	1	128.4710	0.000	1	128.1872	6.750	20	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6]	N	3:2:3:	3:3:3:	3:3:1:	C[5a,6]-3:N[5a]-2:N-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]S[5a])(NC[5]H)	C[5a,6](N[5a,6]S[5a]C[6])(C[5a]N[5a]N)(C[6]C[6]H)	N(C[5a]C[5a,6]N[5a])(C[5]C[5,6a]N[5])(H)	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]S[5a])(NC[5]H){1|H<1>,2|C<3>}	C[5a,6](N[5a,6]S[5a]C[6])(C[5a]N[5a]N)(C[6]C[6]H){1|C<3>,2|H<1>}	N(C[5a]C[5a,6]N[5a])(C[5]C[5,6a]N[5])(H)	122.2100	0.000	1	122.2100	0.000	1	122.2100	0.000	1	122.2100	0.000	1	128.1872	6.750	20	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6]-3:C[5a]-3:N-3:	C[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(NHH)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]N)	N(C[5a]C[5a,6]C[5a])(H)2	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(NHH){1|Ni<4>,1|O<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]N){1|Ni<4>,4|C<3>}	N(C[5a]C[5a,6]C[5a])(H)2	125.8073	0.763	3	125.8073	0.583	3	125.8073	0.583	3	127.9156	4.875	14	128.1872	6.750	20	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6]-3:C[5a]-3:N-3:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]N[5a]N)(NOO)	C[5a,6](C[5a,6]N[5a,6]C[5a])(N[5a,6]N[5a]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a,6]C[5a])(O)2	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]N[5a]N)(NOO){1|C<3>,1|C<4>,1|N<3>}	C[5a,6](C[5a,6]N[5a,6]C[5a])(N[5a,6]N[5a]C[6])(C[5a]C[5a]N){1|C<3>,1|C<4>,1|N<2>,2|H<1>,2|N<3>}	N(C[5a]C[5a,6]C[5a])(O)2	126.9215	0.883	2	126.9215	0.780	2	126.9215	0.780	2	127.9156	4.875	14	128.1872	6.750	20	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6]-3:C[5a]-3:N-3:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(NOO)	C[5a,6](N[5,5a,6]Ge[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a,6]C[5a])(O)2	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(NOO){1|Ge<5>,3|C<3>}	C[5a,6](N[5,5a,6]Ge[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]N){1|H<1>,1|O<2>,3|N<3>,4|C<3>}	N(C[5a]C[5a,6]C[5a])(O)2	127.7690	0.335	4	127.7690	0.112	4	127.7690	0.112	4	127.9156	4.875	14	128.1872	6.750	20	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6]-3:C[5a]-3:N-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]H)(NOO)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]N)(C[6]C[6]C)	N(C[5a]C[5a,6]C[5a])(O)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]H)(NOO){1|C<3>,2|C<4>}	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]N)(C[6]C[6]C){1|C<4>,5|H<1>}	N(C[5a]C[5a,6]C[5a])(O)2	131.3195	0.472	2	131.3195	0.222	2	131.3195	0.222	2	127.9156	4.875	14	128.1872	6.750	20	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6]-3:C[5a]-3:N-3:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]N)(NOO)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]N)(N[6]C[6]H)	N(C[5a]C[5a,6]C[5a])(O)2	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]N)(NOO){1|H<1>,2|C<3>}	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]N)(N[6]C[6]H){1|N<2>,3|N<3>}	N(C[5a]C[5a,6]C[5a])(O)2	124.9730	0.000	1	124.9730	0.000	1	124.9730	0.000	1	127.9156	4.875	14	128.1872	6.750	20	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6]-3:N[5a]-3:N-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHH)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]N)(C[6]N[6]O)	N(C[5a]C[5a,6]N[5a])(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHH){1|C<4>,1|N<3>,1|O<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]N)(C[6]N[6]O){1|C<3>,1|C<4>,3|H<1>}	N(C[5a]C[5a,6]N[5a])(H)2	130.4330	0.986	2	130.4330	0.972	2	130.4330	0.972	2	127.9156	4.875	14	128.1872	6.750	20	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6]	N	3:3:3:	3:3:4:	3:1:1:	C[5a,6]-3:N[5a]-3:N-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHH)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]N)(C[6]N[6]HH)	N(C[5a]C[5a,6]N[5a])(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHH){1|C<4>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]N)(C[6]N[6]HH){1|C<3>,2|C<4>,2|H<1>}	N(C[5a]C[5a,6]N[5a])(H)2	129.9520	0.000	1	129.9520	0.000	1	129.6975	0.130	2	129.6975	0.130	2	128.1872	6.750	20	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6]	N	3:3:3:	3:3:4:	3:1:1:	C[5a,6]-3:N[5a]-3:N-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHH)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(C[6]C[6]CH)	N(C[5a]C[5a,6]N[5a])(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHH){1|H<1>,1|N<3>,2|C<4>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(C[6]C[6]CH){2|C<3>,3|H<1>}	N(C[5a]C[5a,6]N[5a])(H)2	129.4430	0.000	1	129.4430	0.000	1	129.6975	0.130	2	129.6975	0.130	2	128.1872	6.750	20	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6]	N	3:3:3:	3:3:4:	3:4:1:	C[5a,6]-3:N[5,5a]-3:N-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C-4:H-1:	C[5a](C[5a,6]N[5a,6]C[6])(N[5,5a]C[5,5a]C[5])(NCH)	C[5a,6](N[5a,6]C[5,5a]C[6,6])(C[5a]N[5,5a]N)(C[6]O[6]HH)	N(C[5a]C[5a,6]N[5,5a])(CC3)(H)	C[5a](C[5a,6]N[5a,6]C[6])(N[5,5a]C[5,5a]C[5])(NCH){1|C<4>,1|O<2>,1|S<2>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5,5a]C[6,6])(C[5a]N[5,5a]N)(C[6]O[6]HH){1|C<3>,1|H<1>,1|S<2>,2|C<4>}	N(C[5a]C[5a,6]N[5,5a])(CC3)(H)	132.5160	0.000	1	132.5160	0.000	1	132.5160	0.000	1	131.4245	2.383	2	128.1872	6.750	20	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6]	N	3:3:3:	3:3:4:	3:4:1:	C[5a,6]-3:N[5a]-3:N-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:S-4:H-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHS)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]N)(C[6]N[6]HH)	N(C[5a]C[5a,6]N[5a])(SC[6a]OO)(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHS){1|C<4>,1|N<4>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]N)(C[6]N[6]HH){2|C<4>,4|H<1>}	N(C[5a]C[5a,6]N[5a])(SC[6a]OO)(H)	130.3330	0.000	1	130.3330	0.000	1	130.3330	0.000	1	131.4245	2.383	2	128.1872	6.750	20	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a,6a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHH){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|H<1>,3|C<3>}	N(C[5a]C[5a,6a]N[5a])(H)2	126.7940	0.000	1	126.7940	0.000	1	126.7940	0.000	1	132.0506	20.793	7	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a,6a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NOO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NOO){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|S<4>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(O)2	126.7980	0.000	1	126.7980	0.000	1	126.7980	0.000	1	132.0506	20.793	7	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a,6a]-3:O[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(NHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]O[5a]N)(C[6a]C[6a]N)	N(C[5a]C[5a,6a]O[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(NHH){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]O[5a]N)(C[6a]C[6a]N){1|C<2>,1|C<3>,1|H<1>}	N(C[5a]C[5a,6a]O[5a])(H)2	135.6345	0.385	2	135.6885	0.086	4	135.6885	0.086	4	132.0506	20.793	7	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a,6a]-3:O[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(NHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]O[5a]N)(C[6a]C[6a]N)	N(C[5a]C[5a,6a]O[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(NHH){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]O[5a]N)(C[6a]C[6a]N){1|C<3>,2|H<1>}	N(C[5a]C[5a,6a]O[5a])(H)2	135.7425	0.315	2	135.6885	0.086	4	135.6885	0.086	4	132.0506	20.793	7	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a,6a]-3:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(NHH)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]S[5a]N)(C[6a]O[6a]O)	N(C[5a]C[5a,6a]S[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(NHH){1|O<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]S[5a]N)(C[6a]O[6a]O){3|C<3>}	N(C[5a]C[5a,6a]S[5a])(H)2	128.0080	0.000	1	128.0080	0.000	1	128.0080	0.000	1	132.0506	20.793	7	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:2:3:	3:3:3:	3:2:1:	C[5a,6a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHN)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a]C[6a])(C[5a]N[5a]N)	N(C[5a]C[5a,6a]N[5a])(NC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHN){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a]C[6a])(C[5a]N[5a]N){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	N(C[5a]C[5a,6a]N[5a])(NC)(H)	125.3560	0.000	1	125.3560	0.000	1	125.3560	0.000	1	125.3560	0.000	1	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:2:3:	3:3:3:	3:4:1:	C[5a,6a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHS)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]O)	N(C[5a]C[5a,6a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHS){1|C<4>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]O){1|C<3>,1|C<4>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(SC[6a]OO)(H)	125.7190	0.000	1	125.7190	0.000	1	125.7190	0.000	1	125.7190	0.000	1	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(NOO)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]N)(N[6a]C[6a])	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(NOO){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]N)(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	N(C[5a]C[5a,6a]C[5a])(O)2	124.4130	0.000	1	124.4130	0.000	1	124.4130	0.000	1	125.6523	1.096	4	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]N[5a])(NOO)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(N[6a]N[6a])	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]N[5a])(NOO){2|C<3>,2|N<2>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(N[6a]N[6a]){1|N<3>,2|C<3>}	N(C[5a]C[5a,6a]C[5a])(O)2	126.5115	0.217	2	126.5115	0.047	2	126.0653	0.621	3	125.6523	1.096	4	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(NOO)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(N[6a]N[6a])	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(NOO){1|C<3>,1|N<2>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(N[6a]N[6a]){1|C<3>,1|N<2>,1|N<3>}	N(C[5a]C[5a,6a]C[5a])(O)2	125.1730	0.000	1	125.1730	0.000	1	126.0653	0.621	3	125.6523	1.096	4	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NHH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,3|H<1>}	N(C[5a]C[5a,6a]C[5a])(H)2	126.6525	0.083	2	126.6525	0.007	2	125.5450	4.235	18	125.8552	4.935	32	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]C)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH){1|C<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]C){1|Cl<1>,1|C<2>,1|C<3>,1|O<2>}	N(C[5a]C[5a,6a]C[5a])(H)2	127.3280	0.000	1	127.3298	0.007	4	125.5450	4.235	18	125.8552	4.935	32	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]C)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]C){1|H<1>,1|O<2>,2|C<3>}	N(C[5a]C[5a,6a]C[5a])(H)2	127.3303	0.101	3	127.3298	0.007	4	125.5450	4.235	18	125.8552	4.935	32	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|Br<1>,1|H<1>,2|C<3>}	N(C[5a]C[5a,6a]C[5a])(H)2	125.3780	0.000	1	126.6640	3.308	2	125.5450	4.235	18	125.8552	4.935	32	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(H)2	127.9500	0.000	1	126.6640	3.308	2	125.5450	4.235	18	125.8552	4.935	32	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH)	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]2){1|H<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(H)2	129.2000	0.000	1	129.2000	0.000	1	125.5450	4.235	18	125.8552	4.935	32	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]N)(C[6a]N[6a]O)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|C<3>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]N)(C[6a]N[6a]O){1|H<1>,1|N<3>,2|C<3>}	N(C[5a]C[5a,6a]C[5a])(H)2	122.2100	0.000	1	122.2100	0.000	1	125.5450	4.235	18	125.8552	4.935	32	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]2){1|C<2>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(H)2	125.0260	0.648	2	124.5660	0.326	5	125.5450	4.235	18	125.8552	4.935	32	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]2){1|H<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(H)2	124.6000	0.000	1	124.5660	0.326	5	125.5450	4.235	18	125.8552	4.935	32	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]2){5|C<3>}	N(C[5a]C[5a,6a]C[5a])(H)2	124.0890	0.066	2	124.5660	0.326	5	125.5450	4.235	18	125.8552	4.935	32	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]C)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]C){3|C<3>}	N(C[5a]C[5a,6a]C[5a])(H)2	124.8320	0.000	1	124.8320	0.000	1	125.5450	4.235	18	125.8552	4.935	32	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|H<1>,2|C<3>}	N(C[5a]C[5a,6a]C[5a])(H)2	122.3930	0.112	2	122.3930	0.012	2	125.5450	4.235	18	125.8552	4.935	32	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(NOO)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(NOO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(O)2	122.8660	0.000	1	122.8660	0.000	1	124.8560	7.920	2	125.8552	4.935	32	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NOO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NOO){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,1|S<4>,3|H<1>}	N(C[5a]C[5a,6a]C[5a])(O)2	126.8460	0.000	1	126.8460	0.000	1	124.8560	7.920	2	125.8552	4.935	32	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]N[5a]N)(NOO)	C[5a,6a](C[5a,6a]N[5a,6a]C[5a])(N[5a,6a]N[5a]N[6a])(C[5a]C[5a]N)	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]N[5a]N)(NOO){1|C<3>,1|N<2>,1|N<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[5a])(N[5a,6a]N[5a]N[6a])(C[5a]C[5a]N){1|C<3>,2|N<2>,2|N<3>}	N(C[5a]C[5a,6a]C[5a])(O)2	127.7290	4.769	2	127.7290	22.741	2	127.7290	22.741	2	125.8552	4.935	32	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(NHH)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(NHH){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N){2|H<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(H)2	128.4840	0.000	1	128.4840	0.000	1	128.4840	0.000	1	125.8552	4.935	32	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(NOO)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(NOO){1|Cl<1>,1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(O)2	125.1070	0.000	1	125.1070	0.000	1	125.2790	0.148	3	125.8552	4.935	32	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(NOO)	C[5a,6a](N[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(NOO){1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N(C[5a]C[5a,6a]C[5a])(O)2	125.0110	0.000	1	125.0110	0.000	1	125.2790	0.148	3	125.8552	4.935	32	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(NOO)	C[5a,6a](N[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(NOO){1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a,6a]C[5a])(O)2	125.7190	0.000	1	125.7190	0.000	1	125.2790	0.148	3	125.8552	4.935	32	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Re)(NHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Re)(NHH){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Re<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(H)2	124.1427	0.211	3	124.1427	0.044	3	126.0372	6.775	5	125.8552	4.935	32	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(NHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]N[6a]O)	N(C[5a]C[5a,6a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(NHH){1|N<3>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]N[6a]O){2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(H)2	128.6640	0.000	1	128.6640	0.000	1	126.0372	6.775	5	125.8552	4.935	32	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]S)(NHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]N[6a]O)	N(C[5a]C[5a,6a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]S)(NHH){1|C<3>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]N[6a]O){1|C<3>,1|S<4>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(H)2	129.0940	0.000	1	129.0940	0.000	1	126.0372	6.775	5	125.8552	4.935	32	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(NOO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(NOO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(O)2	127.8810	0.000	1	127.8810	0.000	1	127.8810	0.000	1	125.8552	4.935	32	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,6a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(NC[6a]H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(NC[6a]H){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]N)(C[6a]C[6a]H){1|F<1>,1|H<1>,3|C<3>}	N(C[5a]C[5a,6a]2)(C[6a]C[6a]2)(H)	126.9560	0.000	1	126.9560	0.000	1	126.9560	0.000	1	125.4595	14.102	39	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,6a]-3:N-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(NC[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]N)(C[6a]N[5a,6a]N)	N(C[5a]C[5a,6a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(NC[6a]H){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]N)(C[6a]N[5a,6a]N){1|N<2>,4|C<3>}	N(C[5a]C[5a,6a]2)(C[6a]C[6a]2)(H)	125.3040	0.000	1	125.3040	0.000	1	125.3040	0.000	1	125.4595	14.102	39	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|H<1>,1|S<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|S<4>,2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	125.2240	0.923	2	125.2240	0.853	2	128.8145	18.982	6	125.4595	14.102	39	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	125.8290	0.000	1	125.8290	0.000	1	128.8145	18.982	6	125.4595	14.102	39	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCH)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]C)	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCH){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]C){1|H<1>,1|O<2>,2|C<3>}	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	128.1500	0.000	1	128.1500	0.000	1	128.8145	18.982	6	125.4595	14.102	39	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCH)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|Br<1>,1|H<1>,2|C<3>}	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	134.2300	0.512	2	134.2300	0.262	2	128.8145	18.982	6	125.4595	14.102	39	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NC[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NC[6a]H){1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,3|H<1>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	129.2330	0.000	1	129.6560	0.358	2	129.3804	2.745	8	125.4595	14.102	39	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NC[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NC[6a]H){1|Ru<6>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|Ru<6>,2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	130.0790	0.000	1	129.6560	0.358	2	129.3804	2.745	8	125.4595	14.102	39	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NC[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NC[6a]H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,3|H<1>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	126.4910	0.000	1	126.4910	0.000	1	129.3804	2.745	8	125.4595	14.102	39	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(NC[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(NC[6a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|F<1>,2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	131.5140	0.000	1	130.3087	3.776	3	129.3804	2.745	8	125.4595	14.102	39	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(NC[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(NC[6a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,3|H<1>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	131.3450	0.000	1	130.3087	3.776	3	129.3804	2.745	8	125.4595	14.102	39	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(NC[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(NC[6a]H){1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,3|H<1>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	128.0670	0.000	1	130.3087	3.776	3	129.3804	2.745	8	125.4595	14.102	39	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NC[6a]H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NC[6a]H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	129.1570	0.346	2	129.1570	0.120	2	129.3804	2.745	8	125.4595	14.102	39	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6a]H){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,3|H<1>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	124.6052	0.630	4	124.6052	0.397	4	124.6052	0.397	4	125.4595	14.102	39	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a,6]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(NC[6a]H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[5a]N[5a,6]N)(C[6a]C[6a]F)	N(C[5a]C[5a,6a]N[5a,6])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(NC[6a]H){1|N<3>,3|C<3>,3|F<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[5a]N[5a,6]N)(C[6a]C[6a]F){1|B<4>,2|C<3>,2|F<1>}	N(C[5a]C[5a,6a]N[5a,6])(C[6a]C[6a]2)(H)	129.2570	0.000	1	129.2570	0.000	1	129.2570	0.000	1	125.4595	14.102	39	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a]H){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2){1|Co<6>,1|H<1>,1|N<2>,4|C<3>}	N(C[5a]C[5a,6a]N[5a])2(H)	124.5180	0.202	2	124.5180	0.041	2	122.8172	4.894	10	125.4595	14.102	39	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Li<5>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2(H)	119.2340	1.551	2	120.8170	5.473	4	122.8172	4.894	10	125.4595	14.102	39	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Li<5>,1|C<3>,1|N<3>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2(H)	122.4000	1.997	2	120.8170	5.473	4	122.8172	4.894	10	125.4595	14.102	39	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ru<6>,1|C<3>,1|N<3>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2(H)	123.9670	0.411	4	123.9670	0.169	4	122.8172	4.894	10	125.4595	14.102	39	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[6]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[6]H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Li<5>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(H)	122.0570	0.000	1	122.0570	0.000	1	123.0565	1.998	2	125.4595	14.102	39	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[6]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[6]H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ru<7>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(H)	124.0560	0.000	1	124.0560	0.000	1	123.0565	1.998	2	125.4595	14.102	39	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[6a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Co<5>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)	122.6080	0.000	2	122.6080	0.000	2	121.7943	0.488	6	125.4595	14.102	39	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ni)(NC[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ni)(NC[6a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ni<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)	121.3875	0.388	4	121.3875	0.151	4	121.7943	0.488	6	125.4595	14.102	39	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ir)(NC[6a]N)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])(NIr)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ir)(NC[6a]N){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ir<7>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])(NIr)	135.7540	0.000	1	135.7540	0.000	1	135.7540	0.000	1	135.7540	0.000	1	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|Br<1>,1|H<1>,2|C<3>}	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CCO)	125.4890	0.000	1	125.4890	0.000	1	125.2943	0.746	4	125.2943	0.746	4	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|Br<1>,1|H<1>,2|C<3>}	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CC[6a]O)	126.3900	0.000	1	126.3900	0.000	1	125.2943	0.746	4	125.2943	0.746	4	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|H<1>,1|O<2>,2|C<3>}	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCO)	124.3610	0.000	1	124.3610	0.000	1	125.2943	0.746	4	125.2943	0.746	4	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|Br<1>,1|H<1>,2|C<3>}	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)2	124.9370	0.000	1	124.9370	0.000	1	125.2943	0.746	4	125.2943	0.746	4	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:4:	C[5,5a]-3:C[5a,6a]-3:N-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C-4:	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(NC[6a]C)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(C[6a]C[6a,6a]H)(C[5a]C[5,5a]N)	N(C[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(CCHH)	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(NC[6a]C){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(C[6a]C[6a,6a]H)(C[5a]C[5,5a]N){1|H<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(CCHH)	123.7240	0.000	1	123.7240	0.000	1	123.7240	0.000	1	127.4593	26.609	3	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:In-4:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)(NC[6a]In)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(InCl3)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)(NC[6a]In){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(InCl3)	133.3450	0.000	1	133.3450	0.000	1	133.3450	0.000	1	127.4593	26.609	3	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NC[6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCCH)	125.3090	0.000	1	125.3090	0.000	1	125.3090	0.000	1	127.4593	26.609	3	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHS)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHS){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	127.8525	0.033	2	127.8525	0.001	2	126.3253	6.997	3	124.5486	9.763	5	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHS)	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHS){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|H<1>,2|C<3>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	123.2710	0.000	1	123.2710	0.000	1	126.3253	6.997	3	124.5486	9.763	5	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-4:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cd)(NC[5]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5]N)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cd)(NC[5]H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Cd<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5]N)(H)	121.8835	1.176	2	121.8835	1.383	2	121.8835	1.383	2	124.5486	9.763	5	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCC){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,3|H<1>}	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(CCO)	124.5520	0.000	1	124.5520	0.000	1	125.7960	3.095	2	126.7844	4.217	5	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(CC[6a]O)	127.0400	0.000	1	127.0400	0.000	1	125.7960	3.095	2	126.7844	4.217	5	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	129.8620	0.000	1	127.5815	10.401	2	127.5815	10.401	2	126.7844	4.217	5	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,1|H<1>,2|C<4>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	125.3010	0.000	1	127.5815	10.401	2	127.5815	10.401	2	126.7844	4.217	5	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(NCC)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)	N(C[5a]C[5a,6a]C[5a])(CCHH)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(NCC){5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N){2|H<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(CCHH)(CCO)	127.1670	0.000	1	127.1670	0.000	1	127.1670	0.000	1	126.7844	4.217	5	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:4:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	125.7070	0.000	1	126.1543	0.327	3	126.9127	2.519	4	126.0301	4.401	8	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:4:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	126.3780	0.595	2	126.1543	0.327	3	126.9127	2.519	4	126.0301	4.401	8	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:4:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CC[3]HH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CC[3]HH)	129.1880	0.000	1	129.1880	0.000	1	126.9127	2.519	4	126.0301	4.401	8	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:4:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:S-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NSS)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NSS){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,3|H<1>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)2	125.7630	0.000	1	125.7630	0.000	1	124.2240	4.737	2	126.0301	4.401	8	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:4:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:S-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NSS)	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NSS){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|H<1>,2|C<3>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)2	122.6850	0.000	1	122.6850	0.000	1	124.2240	4.737	2	126.0301	4.401	8	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:4:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C-4:S-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]H)(C[5a]C[5a]N)	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(SC[6a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]H)(C[5a]C[5a]N){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(SC[6a]OO)	128.1770	0.000	1	126.0710	8.870	2	126.0710	8.870	2	126.0301	4.401	8	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:4:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C-4:S-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]H)(C[5a]C[5a]N)	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(SC[6a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]H)(C[5a]C[5a]N){1|H<1>,1|O<2>,2|C<3>}	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(SC[6a]OO)	123.9650	0.000	1	126.0710	8.870	2	126.0710	8.870	2	126.0301	4.401	8	126.2049	12.302	110	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:1:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NOO)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(H)	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NOO){1|N<3>}	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(H){1|N<3>}	N(C[5a]C[5a]S[5a])(O)2	126.5028	0.392	9	126.5028	0.154	9	126.5028	0.154	9	126.5028	0.154	9	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC)	N(C[5a]C[5a]N[5a])(H)2	125.5400	0.000	1	125.5400	0.000	1	125.5400	0.000	1	132.2708	20.958	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC[5a])	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC[5a])	N(C[5a]C[5a]N[5a])(O)2	129.4630	0.000	1	129.4630	0.000	1	129.4630	0.000	1	132.2708	20.958	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:2:	3:1:1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NHH)	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CN)	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NHH){1|C<3>}	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CN){1|C<3>}	N(C[5a]C[5a]O[5a])(H)2	135.6705	0.162	2	135.4503	0.159	3	135.4503	0.159	3	132.2708	20.958	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:2:	3:1:1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NHH)	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CN)	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NHH){1|C<4>}	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CN){1|C<4>}	N(C[5a]C[5a]O[5a])(H)2	135.0100	0.000	1	135.4503	0.159	3	135.4503	0.159	3	132.2708	20.958	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NC[6a]H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NC[6a]H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	125.7600	0.000	1	125.7600	0.000	1	125.7600	0.000	1	125.7740	1.794	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N-3:H-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N(C[5a]C[5a]N[5a])(NOO)(H)	124.7070	0.141	2	124.7070	0.020	2	124.7070	0.020	2	125.7740	1.794	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N-3:H-1:	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC)	N(C[5a]C[5a]N[5a])(NC[5a]H)(H)	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC)	N(C[5a]C[5a]N[5a])(NC[5a]H)(H)	126.8480	1.604	2	126.8480	2.572	2	126.8480	2.572	2	125.7740	1.794	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:2:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C-4:H-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N(C[5a]C[5a]N[5a])(CCHH)(H)	127.4880	0.000	1	127.4880	0.000	1	127.4880	0.000	1	128.0210	0.568	2	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:2:	3:4:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[6]-4:H-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NC[6]H)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CN)	N(C[5a]C[5a]S[5a])(C[6]C[6]2H)(H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NC[6]H){1|C<3>}	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CN){1|C<3>}	N(C[5a]C[5a]S[5a])(C[6]C[6]2H)(H)	128.5540	0.000	1	128.5540	0.000	1	128.5540	0.000	1	128.0210	0.568	2	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(C[5a]C[5a]N[5a])(H)2	127.1847	0.945	6	127.1847	0.894	6	127.1847	0.894	6	128.0903	2.856	19	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH){2|N<2>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2){2|N<2>}	N(C[5a]C[5a]N[5a])(H)2	126.6955	1.068	2	126.6955	1.142	2	126.6955	1.142	2	128.0903	2.856	19	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(C[5]N[5]2)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(NOO){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(C[5]N[5]2){1|C<3>,1|N<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(O)2	129.3420	0.000	1	129.3420	0.000	1	129.3420	0.000	1	128.0903	2.856	19	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH){1|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO){1|C<4>}	N(C[5a]C[5a]N[5a])(H)2	130.4020	0.000	1	130.9773	0.253	3	128.8452	5.946	6	128.0903	2.856	19	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO){1|N<3>}	N(C[5a]C[5a]N[5a])(H)2	131.2650	0.099	2	130.9773	0.253	3	128.8452	5.946	6	128.0903	2.856	19	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NC[6a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NC[6a]H)	N(C[5a]C[5a]N[5a])(H)2	127.2815	0.091	2	127.2815	0.008	2	128.8452	5.946	6	128.0903	2.856	19	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	N(C[5a]C[5a]N[5a])(H)2	125.5760	0.000	1	125.5760	0.000	1	128.8452	5.946	6	128.0903	2.856	19	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO){1|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH){1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	128.0080	0.000	1	128.6413	0.372	3	128.6413	0.372	3	128.0903	2.856	19	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH){1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	128.9580	0.376	2	128.6413	0.372	3	128.6413	0.372	3	128.0903	2.856	19	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NOO)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CCH)	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NOO){1|C<4>}	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CCH){1|C<4>}	N(C[5a]C[5a]S[5a])(O)2	128.8790	0.000	1	128.8790	0.000	1	128.8790	0.000	1	128.0903	2.856	19	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:2:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-2:O-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	N(C[5a]C[5a]N[5a])(NC[5a])(O)	129.6740	0.000	1	129.6740	0.000	1	128.1480	6.430	5	126.7987	12.703	8	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:2:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-2:O-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	N(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	N(C[5a]C[5a]N[5a])(NC)(O)	128.7320	1.344	2	128.7320	1.805	2	128.1480	6.430	5	126.7987	12.703	8	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:2:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-2:O-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	N(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	N(C[5a]C[5a]N[5a])(NC)(O)	129.7400	0.000	1	129.7400	0.000	1	128.1480	6.430	5	126.7987	12.703	8	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:2:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-2:O-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	N(C[5a]C[5a]N[5a])(NC[5a])(O)	123.8620	0.000	1	123.8620	0.000	1	128.1480	6.430	5	126.7987	12.703	8	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:2:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N[6]-3:	C[5a]-3:N-2:O-1:	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NNO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(N[6]C[6]2)	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NNO){2|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(N[6]C[6]2){2|C<4>,4|H<1>}	N(C[5a]C[5a]N[5a])(NC[5a])(O)	129.6420	0.000	1	129.6420	0.000	1	129.6420	0.000	1	126.7987	12.703	8	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:2:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(NHN)	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CC[6a]O)	N(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(NHN){1|N<3>}	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CC[6a]O){1|N<3>}	N(C[5a]C[5a]N[5a])(NC)(H)	122.0040	0.197	2	122.0040	0.039	2	122.0040	0.039	2	126.7987	12.703	8	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(NC[6a]H)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN[6]N)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(NC[6a]H){1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN[6]N){1|H<1>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	125.5810	0.000	1	125.5810	0.000	1	125.5810	0.000	1	125.8722	4.827	9	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2)	N(C[5a]C[5a]N[5a])(NC[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN){2|N<2>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2){1|C<3>,1|O<2>}	N(C[5a]C[5a]N[5a])(NC[5a]H)(H)	125.6500	0.000	1	125.6500	0.000	1	125.0645	0.686	2	125.8722	4.827	9	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2)	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2){1|C<3>,1|N<2>,1|N<3>}	N(C[5a]C[5a]N[5a])(NOO)(H)	124.4790	0.000	1	124.4790	0.000	1	125.0645	0.686	2	125.8722	4.827	9	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NC[6a]H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NC[6a]H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	124.3030	0.898	2	124.3030	0.806	2	124.3030	0.806	2	125.8722	4.827	9	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	N(C[5a]C[5a]N[5a])(NOO)(H)	124.7410	1.168	2	124.7410	1.365	2	124.7410	1.365	2	125.8722	4.827	9	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(NCH)	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CCO)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(NCH){1|S<2>}	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CCO){1|S<2>}	N(C[5a]C[5a]N[5a])(CCO)(H)	129.5260	0.431	2	129.5260	0.186	2	129.5260	0.186	2	125.8722	4.827	9	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:3:3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NC[6a]2)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CCH)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NC[6a]2){1|C<3>}	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CCH){1|C<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	128.0360	0.000	1	128.0360	0.000	1	128.0360	0.000	1	128.0360	0.000	1	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]N[5a]C)(N[5a]S[5a])(NCH)	C[5a](C[5a]N[5a]N)(N[5a]S[5a])(CNO)	N(C[5a]C[5a]N[5a])(CH3)(H)	C[5a](C[5a]N[5a]C)(N[5a]S[5a])(NCH)	C[5a](C[5a]N[5a]N)(N[5a]S[5a])(CNO)	N(C[5a]C[5a]N[5a])(CH3)(H)	125.3570	0.000	1	125.3570	0.000	1	125.3570	0.000	1	126.8094	3.648	7	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	N(C[5a]C[5a]N[5a])(CCHH)(H)	125.8945	0.535	4	125.8945	0.286	4	126.3648	1.321	5	126.8094	3.648	7	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	N(C[5a]C[5a]N[5a])(CCHH)(H)	128.2460	0.000	1	128.2460	0.000	1	126.3648	1.321	5	126.8094	3.648	7	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:4:1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NCH)	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CNO)	N(C[5a]C[5a]O[5a])(CC3)(H)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NCH){1|C<3>}	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CNO){1|C<3>}	N(C[5a]C[5a]O[5a])(CC3)(H)	130.4850	0.000	1	130.4850	0.000	1	130.4850	0.000	1	126.8094	3.648	7	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:4:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-4:N-3:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(C[5a]C[5a]N[5a])(CHHN)(NOO)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(C[5a]C[5a]N[5a])(CHHN)(NOO)	129.9325	3.871	2	129.9325	14.988	2	129.9325	14.988	2	130.2982	5.179	4	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:4:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C-4:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	N(C[5a]C[5a]N[5a])(CHHN)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	N(C[5a]C[5a]N[5a])(CHHN)(NOO)	130.6640	0.122	2	130.6640	0.015	2	130.6640	0.015	2	130.2982	5.179	4	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:4:4:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-4:C-4:	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(NCC)	C[5a](C[5a]S[5a]N)(N[5a]N[5a])(CNN)	N(C[5a]C[5a]S[5a])(CCHH)2	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(NCC)	C[5a](C[5a]S[5a]N)(N[5a]N[5a])(CNN)	N(C[5a]C[5a]S[5a])(CCHH)2	133.7550	0.000	1	133.7550	0.000	1	133.7550	0.000	1	133.7550	0.000	1	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:4:	3:2:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NNO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CH3)	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NNO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CH3)	N(C[5a]C[5a]N[5a])(NC[5a])(O)	126.4640	0.000	1	126.4640	0.000	1	126.4640	0.000	1	126.4640	0.000	1	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:4:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CH3)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CH3)	N(C[5a]C[5a]N[5a])(CCO)(H)	130.5840	0.000	1	130.5840	0.000	1	130.5840	0.000	1	132.2560	5.591	2	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:2:4:	3:3:1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NCH)	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CC[6a]HH)	N(C[5a]C[5a]O[5a])(CC[5a]O)(H)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NCH){1|C<3>}	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CC[6a]HH){1|C<3>}	N(C[5a]C[5a]O[5a])(CC[5a]O)(H)	133.9280	0.000	1	133.9280	0.000	1	133.9280	0.000	1	132.2560	5.591	2	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]Br)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(Br)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]Br)(N[5a]O[5a])(NHH){1|C<4>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(Br)	N(C[5a]C[5a]N[5a])(H)2	126.4800	0.000	1	126.4800	0.000	1	126.4800	0.000	1	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]Cl)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(Cl)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]Cl)(N[5a]O[5a])(NHH){1|C<4>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(Cl)	N(C[5a]C[5a]N[5a])(H)2	127.1480	0.000	1	127.1480	0.000	1	127.1480	0.000	1	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)2(Cl)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(NOO){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]N)2(Cl){1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	128.9450	0.375	2	128.9450	0.140	2	128.9450	0.140	2	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	126.8410	0.000	1	126.8410	0.000	1	126.9370	0.152	3	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	126.9850	0.539	2	126.9850	0.290	2	126.9370	0.152	3	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(H){1|H<1>,1|N<2>,1|O<2>}	N(C[5a]C[5a]N[5a])(O)2	127.9650	0.000	1	127.9650	0.000	1	126.6321	0.454	36	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(O)2	126.3415	0.563	20	126.6090	0.436	33	126.6321	0.454	36	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	127.0206	0.597	13	126.6090	0.436	33	126.6321	0.454	36	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)2(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]N)2(H){1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	126.3475	0.035	2	126.3475	0.001	2	126.6321	0.454	36	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]I)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(I)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]I)(N[5a]O[5a])(NHH){1|C<4>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(I)	N(C[5a]C[5a]N[5a])(H)2	126.2740	0.000	2	126.2740	0.000	2	126.2740	0.000	2	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(Br)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO){2|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(Br){1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	127.0095	0.204	2	127.0095	0.042	2	127.3523	0.373	3	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(Br)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(Br){1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	128.0380	0.000	1	128.0380	0.000	1	127.3523	0.373	3	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(Cl)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a])(NOO){2|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(Cl){1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	126.1480	0.000	1	126.1480	0.000	1	126.1480	0.000	1	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]2)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]2)(H){1|C<3>,1|C<4>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	126.8710	0.000	1	126.8710	0.000	1	125.6358	0.348	32	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(O)2	125.1230	0.778	4	125.5193	0.347	24	125.6358	0.348	32	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	125.4668	0.463	5	125.5193	0.347	24	125.6358	0.348	32	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	125.7493	0.541	4	125.5193	0.347	24	125.6358	0.348	32	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	126.6130	0.000	1	125.5193	0.347	24	125.6358	0.348	32	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<4>,1|O<2>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|O<2>}	N(C[5a]C[5a]N[5a])(O)2	126.4340	0.000	1	125.5193	0.347	24	125.6358	0.348	32	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|Cl<1>,1|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|Cl<1>}	N(C[5a]C[5a]N[5a])(O)2	125.6370	0.000	1	125.5193	0.347	24	125.6358	0.348	32	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){2|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	125.3695	0.438	8	125.5193	0.347	24	125.6358	0.348	32	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(O)2	126.1730	0.000	1	125.9660	0.134	4	125.6358	0.348	32	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H){1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	125.7005	0.336	2	125.9660	0.134	4	125.6358	0.348	32	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|Cl<1>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H){1|Cl<1>}	N(C[5a]C[5a]N[5a])(O)2	126.2900	0.000	1	125.9660	0.134	4	125.6358	0.348	32	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(H){1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	125.9530	0.000	1	125.7395	0.091	2	125.6358	0.348	32	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){2|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(H){1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	125.5260	0.000	1	125.7395	0.091	2	125.6358	0.348	32	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]S)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|H<1>,1|S<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]S)(H){1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	125.6700	0.000	1	125.6700	0.000	1	125.6358	0.348	32	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]N[5a]C)(I)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(NOO){1|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a]C)(I)	N(C[5a]C[5a]N[5a])(O)2	128.7550	0.404	2	128.7550	0.164	2	128.7550	0.164	2	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:Br-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(Br)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(Br){1|C<4>,2|C<3>}	N(C[5a]C[5a]N[5a])(O)2	127.7827	0.213	7	127.7827	0.045	7	127.7827	0.045	7	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H){1|C<4>,2|C<3>}	N(C[5a]C[5a]N[5a])(O)2	126.1659	0.679	17	126.0374	0.489	20	126.0374	0.489	20	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(O)2	125.4820	0.000	1	126.0374	0.489	20	126.0374	0.489	20	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|N<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H){1|N<3>,2|C<3>}	N(C[5a]C[5a]N[5a])(O)2	125.2230	0.054	2	126.0374	0.489	20	126.0374	0.489	20	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(NHH)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]N)(H)	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(NHH){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]N)(H){2|C<3>}	N(C[5a]C[5a]O[5a])(H)2	134.8265	0.291	2	134.8265	0.084	2	134.8265	0.084	2	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NOO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	N(C[5a]C[5a]O[5a])(O)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NOO){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<2>}	N(C[5a]C[5a]O[5a])(O)2	130.3950	0.000	1	131.0592	0.606	72	131.0592	0.606	72	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NOO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	N(C[5a]C[5a]O[5a])(O)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NOO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<3>}	N(C[5a]C[5a]O[5a])(O)2	131.0669	0.821	60	131.0592	0.606	72	131.0592	0.606	72	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NOO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	N(C[5a]C[5a]O[5a])(O)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NOO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<4>}	N(C[5a]C[5a]O[5a])(O)2	131.0772	0.532	11	131.0592	0.606	72	131.0592	0.606	72	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<3>}	N(C[5a]C[5a]S[5a])(O)2	126.4003	0.890	21	126.3364	0.769	23	126.1978	0.935	25	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<4>}	N(C[5a]C[5a]S[5a])(O)2	125.4470	0.000	1	126.3364	0.769	23	126.1978	0.935	25	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|H<1>,1|I<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|I<1>}	N(C[5a]C[5a]S[5a])(O)2	125.8850	0.000	1	126.3364	0.769	23	126.1978	0.935	25	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(H)	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(H){1|C<3>}	N(C[5a]C[5a]S[5a])(O)2	124.6035	0.054	2	124.6035	0.003	2	126.1978	0.935	25	128.0659	6.221	209	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHN)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	N(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHN){1|C<4>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	N(C[5a]C[5a]N[5a])(NC[6])(H)	128.9280	0.000	1	128.9280	0.000	1	128.9280	0.000	1	128.9280	0.000	1	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(NC[6a]H)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(NC[6a]H){2|C<3>}	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]N[5a]N)(H){3|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	124.4230	0.646	2	124.4230	0.418	2	124.4230	0.418	2	128.7304	13.380	27	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CC[5]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(CC[5]C)(H)	134.4320	0.000	1	134.4320	0.000	1	130.0797	9.824	10	128.7304	13.380	27	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|H<1>}	N(C[5a]C[5a]N[5a])(CCO)(H)	129.8795	1.541	2	129.8795	2.374	2	130.0797	9.824	10	128.7304	13.380	27	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CC[5]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|H<1>}	N(C[5a]C[5a]N[5a])(CC[5]C)(H)	132.5350	0.000	1	132.5350	0.000	1	130.0797	9.824	10	128.7304	13.380	27	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(CNO)(H)	124.4910	0.000	1	125.0100	0.539	2	130.0797	9.824	10	128.7304	13.380	27	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|H<1>}	N(C[5a]C[5a]N[5a])(CNO)(H)	125.5290	0.000	1	125.0100	0.539	2	130.0797	9.824	10	128.7304	13.380	27	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CNS)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|H<1>}	N(C[5a]C[5a]N[5a])(CNS)(H)	132.8680	0.000	1	132.8680	0.000	1	130.0797	9.824	10	128.7304	13.380	27	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){2|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	N(C[5a]C[5a]N[5a])(CCO)(H)	130.3943	0.699	3	130.3943	0.489	3	130.0797	9.824	10	128.7304	13.380	27	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	130.6467	1.073	4	130.6467	1.151	4	130.6467	1.151	4	128.7304	13.380	27	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	127.6232	3.721	4	127.6232	13.843	4	126.1782	13.319	6	128.7304	13.380	27	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|H<1>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	123.2880	0.088	2	123.2880	0.008	2	126.1782	13.319	6	128.7304	13.380	27	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NCH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NCH){2|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|C<4>}	N(C[5a]C[5a]N[5a])(CCO)(H)	130.7030	0.392	2	130.7030	0.153	2	130.7030	0.153	2	128.7304	13.380	27	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(NCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(H)	N(C[5a]C[5a]O[5a])(CCO)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(NCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(H){1|H<1>,2|C<3>}	N(C[5a]C[5a]O[5a])(CCO)(H)	135.2100	0.000	1	135.2100	0.000	1	135.2100	0.000	1	128.7304	13.380	27	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(NC[6a]H)	C[5a](C[5a]S[5a]N)(C[5a]S[5a]O)(Cl)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(NC[6a]H){1|O<1>}	C[5a](C[5a]S[5a]N)(C[5a]S[5a]O)(Cl)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	124.3210	0.000	1	124.3210	0.000	1	124.3210	0.000	1	128.7304	13.380	27	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	N(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|H<1>}	N(C[5a]C[5a]S[5a])(COO)(H)	125.4850	0.000	1	125.4850	0.000	1	125.4850	0.000	1	128.7304	13.380	27	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CHO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]C){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|Cl<1>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CHO)	125.9630	0.000	1	125.9630	0.000	1	125.9630	0.000	1	128.0406	1.259	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	128.2621	0.906	20	128.2621	0.821	20	128.2621	0.821	20	128.0406	1.259	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	N(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(CCO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|H<1>}	N(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(CCO)	125.6880	0.000	1	125.6880	0.000	1	125.6880	0.000	1	128.0406	1.259	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:3:4:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S-4:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NC[6a]S)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(H)	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SCOO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NC[6a]S){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(H){1|C<3>}	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SCOO)	131.8900	0.000	1	131.8900	0.000	1	131.8900	0.000	1	131.8900	0.000	1	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHS)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHS){1|C<4>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	129.7289	1.287	16	129.7289	1.656	16	129.7289	1.656	16	129.7289	1.656	16	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:4:3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	N(C[5a]C[5a]S[5a])(CH3)(CHH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<3>}	N(C[5a]C[5a]S[5a])(CH3)(CHH)	126.8360	0.000	1	126.8360	0.000	1	126.8360	0.000	1	126.8360	0.000	1	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:4:4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NCC)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	N(C[5a]C[5a]N[5a])(CHHO)2	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NCC){1|C<4>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	N(C[5a]C[5a]N[5a])(CHHO)2	128.3040	0.000	1	128.3040	0.000	1	128.3040	0.000	1	128.4415	3.989	19	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:4:4:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NCC)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	N(C[5a]C[5a]O[5a])(CCHH)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<3>}	N(C[5a]C[5a]O[5a])(CCHH)2	134.0280	0.000	1	134.0280	0.000	1	134.0280	0.000	1	128.4415	3.989	19	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:4:4:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:S-4:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NCS)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	N(C[5a]C[5a]O[5a])(CCHH)(SCOO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NCS){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<4>}	N(C[5a]C[5a]O[5a])(CCHH)(SCOO)	133.0720	0.000	1	133.0720	0.000	1	133.0720	0.000	1	128.4415	3.989	19	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:4:4:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:S-4:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NSS)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	N(C[5a]C[5a]O[5a])(SC[6a]OO)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NSS){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|H<1>}	N(C[5a]C[5a]O[5a])(SC[6a]OO)2	128.8870	0.000	1	128.8870	0.000	1	128.8870	0.000	1	128.4415	3.989	19	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:4:4:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	N(C[5a]C[5a]S[5a])(CCHH)(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<3>}	N(C[5a]C[5a]S[5a])(CCHH)(CH3)	126.8955	0.385	2	126.8955	0.149	2	127.7398	0.825	15	128.4415	3.989	19	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:4:4:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	N(C[5a]C[5a]S[5a])(CCHH)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<3>}	N(C[5a]C[5a]S[5a])(CCHH)2	127.7291	0.777	8	127.7291	0.604	8	127.7398	0.825	15	128.4415	3.989	19	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:4:4:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	N(C[5a]C[5a]S[5a])(CH3)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<3>}	N(C[5a]C[5a]S[5a])(CH3)2	128.0946	1.130	5	128.0946	1.277	5	127.7398	0.825	15	128.4415	3.989	19	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH)	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH){1|C<3>,1|N<2>}	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<3>,1|O<2>}	N(C[5a]C[5a]N[5a])(H)2	127.3790	0.000	1	128.1485	1.184	2	128.1485	1.184	2	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH)	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH){1|C<3>,1|N<3>}	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|O<1>,1|O<2>}	N(C[5a]C[5a]N[5a])(H)2	128.9180	0.000	1	128.1485	1.184	2	128.1485	1.184	2	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NOO)	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NOO){1|C<3>,1|N<2>}	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<3>,1|O<2>}	N(C[5a]C[5a]N[5a])(O)2	127.9760	0.000	1	128.0660	0.016	2	128.0660	0.016	2	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NOO)	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NOO){1|C<3>,1|N<3>}	C[5a](C[5]C[5]N[5])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|O<1>,1|O<2>}	N(C[5a]C[5a]N[5a])(O)2	128.1560	0.000	1	128.0660	0.016	2	128.0660	0.016	2	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(NHH)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]N)(CN)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(NHH){2|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]N)(CN){3|C<3>}	N(C[5a]C[5a]N[5a])(H)2	126.9645	0.392	2	126.9645	0.154	2	126.9645	0.154	2	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NHH)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NHH){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a]){2|H<1>,2|N<2>}	N(C[5a]C[5a]N[5a])(H)2	128.6270	0.000	1	128.6270	0.000	1	127.5685	0.495	11	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|O<2>}	N(C[5a]C[5a]N[5a])(H)2	127.2450	0.000	1	127.0713	0.248	3	127.5685	0.495	11	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<2>,1|N<3>,1|O<2>}	N(C[5a]C[5a]N[5a])(H)2	126.5100	0.000	1	127.0713	0.248	3	127.5685	0.495	11	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|O<2>,2|N<2>}	N(C[5a]C[5a]N[5a])(H)2	127.4590	0.000	1	127.0713	0.248	3	127.5685	0.495	11	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|O<2>}	N(C[5a]C[5a]N[5a])(H)2	127.2840	0.000	1	127.6820	0.490	6	127.5685	0.495	11	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|N<3>}	N(C[5a]C[5a]N[5a])(H)2	128.9550	0.000	1	127.6820	0.490	6	127.5685	0.495	11	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|O<1>,2|N<2>}	N(C[5a]C[5a]N[5a])(H)2	127.8040	0.115	2	127.6820	0.490	6	127.5685	0.495	11	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|O<2>,2|N<2>}	N(C[5a]C[5a]N[5a])(H)2	127.0910	0.000	1	127.6820	0.490	6	127.5685	0.495	11	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){2|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	N(C[5a]C[5a]N[5a])(H)2	127.1540	0.000	1	127.6820	0.490	6	127.5685	0.495	11	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>}	N(C[5a]C[5a]N[5a])(H)2	127.3200	0.000	1	127.3200	0.000	1	127.5685	0.495	11	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NOO){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]N[5a]){1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a]N[5a])(O)2	129.0730	0.000	1	129.0730	0.000	1	129.7660	0.960	2	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NOO)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NOO){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|O<2>}	N(C[5a]C[5a]N[5a])(O)2	130.4590	0.000	1	130.4590	0.000	1	129.7660	0.960	2	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN){1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	126.2720	0.055	2	126.2720	0.003	2	126.2720	0.003	2	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NC)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NC){1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	123.9470	0.000	1	123.9470	0.000	1	126.2490	10.598	2	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]N[5a]H)(NN)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO){1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a]H)(NN)	N(C[5a]C[5a]N[5a])(O)2	128.5510	0.000	1	128.5510	0.000	1	126.2490	10.598	2	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]O)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(OC)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]O)(N[5a]C[5a])(NOO){2|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(OC){1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	127.8480	0.000	1	127.8480	0.000	1	127.8480	0.000	1	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]S)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]S)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC){1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	127.2400	0.000	1	127.2400	0.000	1	127.2400	0.000	1	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:C-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CN)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CN){1|C<4>,2|C<3>}	N(C[5a]C[5a]N[5a])(O)2	126.0740	0.431	2	126.0740	0.186	2	126.0740	0.186	2	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]O)(N[5a]C[5a])(NOO)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(OC)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]O)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(OC){1|C<4>,2|C<3>}	N(C[5a]C[5a]N[5a])(O)2	127.6990	0.000	1	127.6990	0.000	1	127.6990	0.000	1	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:O[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(CN)	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NHH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(CN){1|C<2>,2|C<3>}	N(C[5a]C[5a]O[5a])(H)2	133.0240	0.000	1	133.0240	0.000	1	133.0240	0.000	1	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(CN)	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NHH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(CN){1|C<3>}	N(C[5a]C[5a]O[5a])(H)2	133.8108	0.813	6	133.8108	0.660	6	133.7563	0.571	7	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NHH)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CN)	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NHH){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CN)	N(C[5a]C[5a]O[5a])(H)2	133.4290	0.000	1	133.4290	0.000	1	133.7563	0.571	7	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CN){1|C<3>,1|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(H)2	128.6230	0.000	1	128.6393	0.014	3	128.6393	0.014	3	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CN){2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(H)2	128.6475	0.166	2	128.6393	0.014	3	128.6393	0.014	3	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<2>,1|N<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CN){1|N<3>}	N(C[5a]C[5a]S[5a])(H)2	129.3160	0.000	1	129.0805	0.111	2	127.9538	1.452	6	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CN){1|H<1>}	N(C[5a]C[5a]S[5a])(H)2	128.8450	0.000	1	129.0805	0.111	2	127.9538	1.452	6	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(CN){1|C<4>,2|C<3>}	N(C[5a]C[5a]S[5a])(H)2	128.2870	0.000	1	127.3905	1.113	4	127.9538	1.452	6	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(CN){1|H<1>,2|C<3>}	N(C[5a]C[5a]S[5a])(H)2	128.2720	0.000	1	127.3905	1.113	4	127.9538	1.452	6	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(CN){3|C<3>}	N(C[5a]C[5a]S[5a])(H)2	126.5015	0.422	2	127.3905	1.113	4	127.9538	1.452	6	128.7129	6.705	45	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:2:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NNO)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NNO){2|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	N(C[5a]C[5a]N[5a])(NC[5a])(O)	130.3210	0.000	1	130.3210	0.000	1	130.3210	0.000	1	130.3210	0.000	1	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(NC[6a]H)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(CN)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(NC[6a]H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(CN){2|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	124.3860	0.038	2	124.3860	0.001	2	124.3860	0.001	2	127.0264	10.874	29	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	C[5a](C[5a]N[5a]N)2(CN)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]N)2(CN){1|H<1>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	124.4550	0.000	1	124.4550	0.000	1	124.4550	0.000	1	127.0264	10.874	29	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[5a]H){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|O<2>}	N(C[5a]C[5a]N[5a])2(H)	130.5780	0.010	2	130.5780	0.000	2	130.5780	0.000	2	127.0264	10.874	29	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]H){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<2>,1|N<3>,1|O<2>}	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	124.4070	0.000	1	124.4070	0.000	1	124.0435	0.264	2	127.0264	10.874	29	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]H){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|H<1>,2|N<2>}	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	123.6800	0.000	1	123.6800	0.000	1	124.0435	0.264	2	127.0264	10.874	29	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHN)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHN){2|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	N(C[5a]C[5a]N[5a])(NOO)(H)	124.3760	0.000	1	124.3760	0.000	1	124.3760	0.000	1	127.0264	10.874	29	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[6]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N-3:H-1:	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NHN)	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NHN){1|N<2>,1|O<2>}	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<2>,1|O<2>}	N(C[5a]C[5a]N[5a])(NOO)(H)	123.8380	0.000	1	123.8380	0.000	1	123.8380	0.000	1	127.0264	10.874	29	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NC[6a]H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CN)	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NC[6a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CN){1|C<4>}	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	130.4712	2.253	5	130.4712	5.075	5	130.4712	5.075	5	127.0264	10.874	29	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NCH)	C[5a](C[5a]O[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]O[5a])(COO)(H)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NCH){3|C<3>}	C[5a](C[5a]O[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N(C[5a]C[5a]O[5a])(COO)(H)	134.8200	0.000	1	134.8200	0.000	1	134.8200	0.000	1	127.0264	10.874	29	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:C-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC[6a]H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC[6a]H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CN){2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	127.6230	0.000	1	127.6230	0.000	1	127.6230	0.000	1	127.0264	10.874	29	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NC[6a]H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CN){1|H<1>,2|C<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	126.4400	0.024	2	126.1587	0.238	3	126.1587	0.238	3	127.0264	10.874	29	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NC[6a]H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CN){1|O<2>,2|C<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	125.5960	0.000	1	126.1587	0.238	3	126.1587	0.238	3	127.0264	10.874	29	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]S[5a]N)(CN){1|C<3>,1|N<2>,1|S<2>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	122.8720	0.000	1	122.8720	0.000	1	125.9807	7.669	10	127.0264	10.874	29	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CN){1|C<4>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	122.3110	0.000	1	122.3110	0.000	1	125.9807	7.669	10	127.0264	10.874	29	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN){1|C<4>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	127.3006	2.146	7	127.3006	4.607	7	125.9807	7.669	10	127.0264	10.874	29	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(CN){1|C<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	123.5200	0.000	1	123.5200	0.000	1	125.9807	7.669	10	127.0264	10.874	29	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:3:3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(NC[6a]2)	C[5a](C[5a]S[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(NC[6a]2){3|C<3>}	C[5a](C[5a]S[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|H<1>,1|O<2>,3|C<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	130.4300	0.000	1	129.2773	1.013	3	129.2773	1.013	3	129.2773	1.013	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:3:3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(NC[6a]2)	C[5a](C[5a]S[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(NC[6a]2){3|C<3>}	C[5a](C[5a]S[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	128.7010	0.181	2	129.2773	1.013	3	129.2773	1.013	3	129.2773	1.013	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:3:4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[6a]-3:S-4:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(NC[6a]S)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(NC[6a]S){3|C<3>}	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	127.1670	0.000	1	127.1670	0.000	1	127.1670	0.000	1	127.1670	0.000	1	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NCH)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NCH){2|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	N(C[5a]C[5a]N[5a])(CCHH)(H)	126.9210	0.000	1	126.9210	0.000	1	126.9210	0.000	1	127.7313	1.538	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[6]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NCH)	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NCH){1|N<2>,1|O<2>}	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<2>,1|O<2>}	N(C[5a]C[5a]N[5a])(CCHH)(H)	127.1140	0.000	1	127.1140	0.000	1	127.1140	0.000	1	127.7313	1.538	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:4:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C)(S[5a]N[5a])(NCH)	C[5a](C[5a]N[5a]O)(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(CCCH)(H)	C[5a](C[5a]C[5a]C)(S[5a]N[5a])(NCH){1|H<1>,1|O<1>}	C[5a](C[5a]N[5a]O)(C[5a]S[5a]N)(CN){1|H<1>}	N(C[5a]C[5a]S[5a])(CCCH)(H)	129.1590	0.000	1	129.1590	0.000	1	129.1590	0.000	1	127.7313	1.538	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:4:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:Si-4:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NSiN)	C[5a](C[5a]N[5a]Si)(C[5a]N[5a]N)(NN)	N(C[5a]C[5a]N[5a])(SiC3)(NSi2)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NSiN){2|Si<4>}	C[5a](C[5a]N[5a]Si)(C[5a]N[5a]N)(NN){1|Si<4>}	N(C[5a]C[5a]N[5a])(SiC3)(NSi2)	128.7020	0.348	2	128.7020	0.121	2	128.7020	0.121	2	128.9713	0.278	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:4:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C-4:N-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NCN)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(CCHH)(NOO)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NCN){2|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	N(C[5a]C[5a]N[5a])(CCHH)(NOO)	129.5100	0.000	1	129.5100	0.000	1	129.5100	0.000	1	128.9713	0.278	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:4:4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NCS)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]N[5a])	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NCS){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	129.3110	0.000	1	129.3110	0.000	1	129.3110	0.000	1	132.3728	8.154	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:4:4:	C[5a]-3:O[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(CN)	N(C[5a]C[5a]O[5a])(CCHH)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NCC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(CN){1|C<2>,2|C<3>}	N(C[5a]C[5a]O[5a])(CCHH)2	134.6220	0.000	1	134.7765	0.048	2	134.7765	0.048	2	132.3728	8.154	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:4:4:	C[5a]-3:O[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(CN)	N(C[5a]C[5a]O[5a])(CCHH)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NCC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(CN){3|C<3>}	N(C[5a]C[5a]O[5a])(CCHH)2	134.9310	0.000	1	134.7765	0.048	2	134.7765	0.048	2	132.3728	8.154	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:4:4:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NCS)	C[5a](C[5a]O[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NCS){3|C<3>}	C[5a](C[5a]O[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	133.7490	0.000	1	133.7490	0.000	1	133.7490	0.000	1	132.3728	8.154	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:4:4:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(CCHH)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CN){1|C<3>}	N(C[5a]C[5a]S[5a])(CCHH)2	129.2510	0.000	1	129.2510	0.000	1	129.2510	0.000	1	132.3728	8.154	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:2:	4:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:C-2:	C[5]-4:C[5a]-3:H-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[5]H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN)	N(C[5]C[5,5]C[5]H)(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[5]H){2|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN){1|H<1>}	N(C[5]C[5,5]C[5]H)(C[5a]C[5a]N[5a])(H)	130.2260	0.000	1	130.2260	0.000	1	130.2260	0.000	1	130.2260	0.000	1	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(NHH)	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]N)(NOO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(NHH){1|C<3>,1|N<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]N)(NOO){1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(H)2	126.7600	0.000	1	126.7600	0.000	1	126.7600	0.000	1	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(NOO)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]N[5a]N)(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(NOO){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]N[5a]N)(NOO){1|C<3>,1|C<4>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	129.1195	0.730	2	129.1195	0.534	2	129.1195	0.534	2	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(NOO)	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]N[5a]N)(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(NOO){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]N[5a]N)(NOO){1|C<3>,1|N<2>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	129.4590	2.622	2	129.4590	6.875	2	129.0400	3.964	3	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(NOO)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(NOO){1|C<3>,1|N<2>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(NOO){1|C<3>,1|N<2>}	N(C[5a]C[5a]N[5a])(O)2	128.2020	0.000	1	128.2020	0.000	1	129.0400	3.964	3	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	126.8407	0.178	4	126.8407	0.032	4	126.8407	0.032	4	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NOO){2|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN){1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	130.0850	0.000	1	130.0850	0.000	1	130.0850	0.000	1	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(C[5]C[5]2)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(NOO){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(C[5]C[5]2){1|H<1>,2|N<2>,2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	129.6530	0.000	1	129.6530	0.000	1	129.6530	0.000	1	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NHH)	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NHH){1|C<4>,1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(H)2	126.8280	0.000	1	126.8280	0.000	1	126.8280	0.000	1	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NOO)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NOO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(C[5a]N[5a]N){1|N<2>,1|N<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(O)2	129.0740	0.000	1	128.8415	0.108	2	127.8643	0.867	6	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NOO)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NOO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(C[5a]N[5a]N){1|N<2>,2|H<1>,2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	128.6090	0.000	1	128.8415	0.108	2	127.8643	0.867	6	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NOO)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]N)2	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NOO){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]N)2{1|H<1>,1|N<2>,3|N<3>}	N(C[5a]C[5a]N[5a])(O)2	127.3757	0.674	4	127.3757	0.454	4	127.8643	0.867	6	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH)	C[5a](C[5a]N[5a]N)2(NOO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]N)2(NOO){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	127.3575	0.432	2	127.3575	0.187	2	127.3575	0.187	2	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO){1|C<3>,1|C<4>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	128.9810	0.293	4	129.1772	0.937	9	128.4554	2.177	45	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO){1|H<1>,1|N<2>,1|O<2>}	N(C[5a]C[5a]N[5a])(O)2	128.4757	0.822	3	129.1772	0.937	9	128.4554	2.177	45	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO){1|C<3>,2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	130.6220	0.294	2	129.1772	0.937	9	128.4554	2.177	45	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO){1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	126.9210	0.000	1	126.9210	0.000	1	128.4554	2.177	45	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]N)(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|Cl<1>,1|C<4>}	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]N)(NOO){1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	129.2960	0.000	1	129.2960	0.000	1	128.4554	2.177	45	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO){1|C<3>}	N(C[5a]C[5a]N[5a])(O)2	129.8260	0.637	3	130.1721	1.020	7	128.4554	2.177	45	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO){1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	128.7400	0.000	1	130.1721	1.020	7	128.4554	2.177	45	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){2|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO){1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	130.9957	0.657	3	130.1721	1.020	7	128.4554	2.177	45	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)2(NHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]N)2(NHH){1|C<3>}	N(C[5a]C[5a]N[5a])(O)2	126.8520	0.415	4	126.7625	0.382	11	128.4554	2.177	45	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)2(NHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]N)2(NHH){1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	127.0233	0.843	4	126.7625	0.382	11	128.4554	2.177	45	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)2(NHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]N)2(NHH){1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	126.1860	0.000	1	126.7625	0.382	11	128.4554	2.177	45	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)2(NHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){2|N<3>}	C[5a](C[5a]N[5a]N)2(NHH){1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	126.3500	0.438	2	126.7625	0.382	11	128.4554	2.177	45	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)2(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]N)2(NOO){1|C<3>}	N(C[5a]C[5a]N[5a])(O)2	129.2710	0.772	5	128.5054	1.228	16	128.4554	2.177	45	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)2(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]N)2(NOO){1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	130.2880	0.000	1	128.5054	1.228	16	128.4554	2.177	45	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)2(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]N)2(NOO){1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	127.1397	0.296	3	128.5054	1.228	16	128.4554	2.177	45	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)2(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]N)2(NOO){1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	128.5437	0.951	3	128.5054	1.228	16	128.4554	2.177	45	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)2(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|N<3>,1|O<1>}	C[5a](C[5a]N[5a]N)2(NOO){1|O<1>}	N(C[5a]C[5a]N[5a])(O)2	127.7240	0.000	3	128.5054	1.228	16	128.4554	2.177	45	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)2(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){2|N<3>}	C[5a](C[5a]N[5a]N)2(NOO){1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	129.2220	0.000	1	128.5054	1.228	16	128.4554	2.177	45	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NOO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]C){2|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(O)2	128.0995	0.702	2	127.2858	0.765	5	127.4033	0.695	6	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NOO){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(O)2	126.7433	0.425	3	127.2858	0.765	5	127.4033	0.695	6	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NOO){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]C){1|Br<1>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(O)2	127.9910	0.000	1	127.9910	0.000	1	127.4033	0.695	6	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO){1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	128.5320	0.547	4	128.7078	0.379	5	128.6056	2.496	10	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){2|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO){1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	129.4110	0.000	1	128.7078	0.379	5	128.6056	2.496	10	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){2|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(NOO){1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	130.7275	0.844	2	130.7275	0.712	2	128.6056	2.496	10	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){2|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NHH){1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	125.8600	0.000	1	125.8600	0.000	1	128.6056	2.496	10	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NOO){1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	128.5010	0.000	1	128.5010	0.000	1	128.6056	2.496	10	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NHH)	N(C[5a]C[5a]N[5a])(O)2	126.7010	0.000	1	126.7010	0.000	1	128.6056	2.496	10	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]2)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]2)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N(C[5a]C[5a]N[5a])(O)2	128.7860	0.000	1	128.7860	0.000	1	128.7860	0.000	1	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:N[6]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(N[6]C[6]2)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO){1|H<1>,3|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(N[6]C[6]2){2|C<4>,5|H<1>}	N(C[5a]C[5a]N[5a])(O)2	128.1348	0.478	5	128.0048	0.140	9	128.0048	0.140	9	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:N[6]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(N[6]C[6]2)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO){4|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(N[6]C[6]2){3|C<4>,4|H<1>}	N(C[5a]C[5a]N[5a])(O)2	127.8423	0.083	4	128.0048	0.140	9	128.0048	0.140	9	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CNO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CNO){1|C<4>,2|C<3>}	N(C[5a]C[5a]N[5a])(O)2	126.1530	0.000	1	126.1530	0.000	1	126.1530	0.000	1	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NOO)	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]N)2	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<2>,2|N<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]N)2{2|C<3>,2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	127.6850	0.000	1	127.6850	0.000	1	127.6850	0.000	1	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NOO)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NOO){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]C[5a]N[5a])(O)2	127.8427	0.195	3	127.8427	0.038	3	127.8427	0.038	3	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(NOO){1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(O)2	129.1320	1.403	2	129.1320	1.968	2	129.1320	1.968	2	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:N[6]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(N[6]C[6]2)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO){1|C<3>,3|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(N[6]C[6]2){2|C<3>,3|C<4>,4|H<1>}	N(C[5a]C[5a]N[5a])(O)2	127.2460	0.000	1	127.2460	0.000	1	127.2460	0.000	1	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:O[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(COO)	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NHH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(COO){3|C<3>}	N(C[5a]C[5a]O[5a])(H)2	131.5010	0.000	1	131.5010	0.000	1	131.5010	0.000	1	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:O[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NHH){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(C[6a]C[6a]2){1|O<2>,2|H<1>,4|C<3>}	N(C[5a]C[5a]O[5a])(H)2	132.7415	0.917	2	132.7415	0.841	2	132.7415	0.841	2	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:O[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NOO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]O[5a])(O)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NOO){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]N)(C[6a]C[6a]2){1|Br<1>,1|H<1>,5|C<3>}	N(C[5a]C[5a]O[5a])(O)2	130.6783	0.539	3	130.6783	0.290	3	130.6783	0.290	3	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:O[5a]-2:N-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]N[6a])(C[5a]O[5a]N)	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NHH){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]N[6a])(C[5a]O[5a]N){1|H<1>,5|C<3>}	N(C[5a]C[5a]O[5a])(H)2	131.9590	0.000	1	131.9590	0.000	1	131.9590	0.000	1	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:O[5a]-2:N-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NOO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[5a]O[5a]N)	N(C[5a]C[5a]O[5a])(O)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NOO){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[5a]O[5a]N){1|O<1>,2|O<2>,4|C<3>}	N(C[5a]C[5a]O[5a])(O)2	132.0190	0.000	1	132.0190	0.000	1	132.0190	0.000	1	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O)	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NHH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O){1|C<4>}	N(C[5a]C[5a]O[5a])(H)2	131.6775	0.460	2	131.6775	0.212	2	132.1810	0.866	3	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NHH)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(COO)	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NHH){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(COO)	N(C[5a]C[5a]O[5a])(H)2	133.1880	0.000	1	133.1880	0.000	1	132.1810	0.866	3	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5,5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NHH)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]N)(CNO)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NHH){2|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]N)(CNO){2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(H)2	128.5210	0.000	1	128.5210	0.000	1	128.5210	0.000	1	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CC[6a]O)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CC[6a]O){2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(H)2	127.5340	0.000	1	127.5340	0.000	1	128.8109	0.570	7	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO){2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(H)2	129.4873	0.131	3	129.4873	0.017	3	128.8109	0.570	7	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO){2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(H)2	128.5600	0.310	3	128.5600	0.096	3	128.8109	0.570	7	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(NHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(NHH){1|S<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(C[6a]C[6a]2){1|O<1>,1|S<2>,2|H<1>,3|C<3>}	N(C[5a]C[5a]S[5a])(H)2	129.2820	0.143	2	129.2820	0.020	2	129.2820	0.020	2	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CNO)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CNO){1|C<4>}	N(C[5a]C[5a]S[5a])(H)2	129.5080	0.000	1	129.5080	0.000	1	128.2683	0.774	18	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|C<3>}	N(C[5a]C[5a]S[5a])(H)2	127.6690	0.000	1	128.3792	0.792	12	128.2683	0.774	18	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|N<2>}	N(C[5a]C[5a]S[5a])(H)2	128.7575	0.286	2	128.3792	0.792	12	128.2683	0.774	18	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|N<3>}	N(C[5a]C[5a]S[5a])(H)2	129.0923	0.618	3	128.3792	0.792	12	128.2683	0.774	18	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|H<1>}	N(C[5a]C[5a]S[5a])(H)2	128.7603	0.208	3	128.3792	0.792	12	128.2683	0.774	18	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|C<3>}	N(C[5a]C[5a]S[5a])(H)2	127.2697	0.818	3	128.3792	0.792	12	128.2683	0.774	18	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]O)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]O){1|C<4>}	N(C[5a]C[5a]S[5a])(H)2	127.1200	0.024	2	127.1200	0.001	2	128.2683	0.774	18	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|C<3>}	N(C[5a]C[5a]S[5a])(H)2	128.1510	0.000	1	128.1770	0.048	3	128.2683	0.774	18	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|H<1>}	N(C[5a]C[5a]S[5a])(H)2	128.1900	0.310	2	128.1770	0.048	3	128.2683	0.774	18	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(C[5a]S[5a]N)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(NHH){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(C[5a]S[5a]N){2|C<3>,2|C<4>}	N(C[5a]C[5a]S[5a])(H)2	128.3110	0.000	1	128.3110	0.000	1	128.3110	0.000	1	128.5576	2.383	140	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NCH)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN)	N(C[5a]C[5a]N[5a])(CHN)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NCH){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN){1|C<4>}	N(C[5a]C[5a]N[5a])(CHN)(H)	123.2090	0.000	1	123.2090	0.000	1	123.2090	0.000	1	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	C[5a](C[5a]N[5a]N)2(COO)	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]N)2(COO){1|C<4>}	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	123.9650	0.000	1	122.5400	4.061	2	122.5400	4.061	2	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	C[5a](C[5a]N[5a]N)2(COO)	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|N<3>,1|S<4>}	C[5a](C[5a]N[5a]N)2(COO){1|S<4>}	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	121.1150	0.000	1	122.5400	4.061	2	122.5400	4.061	2	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(NC[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(COO)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(NC[6a]H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(COO){1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	121.4960	0.000	1	121.4960	0.000	1	121.4960	0.000	1	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NC[6a]H)	C[5a](C[5a,6a]C[5a,6a]O[6a])(C[5a]O[5a]N)(CC[6a]O)	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NC[6a]H){1|C<3>,1|O<2>}	C[5a](C[5a,6a]C[5a,6a]O[6a])(C[5a]O[5a]N)(CC[6a]O){2|C<3>}	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	127.5350	0.000	1	127.5350	0.000	1	127.5350	0.000	1	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NC[6a]H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CCO)	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NC[6a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CCO){1|C<3>}	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	127.5875	0.989	2	127.5875	0.979	2	128.3983	1.552	4	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NC[6a]H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O)	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NC[6a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O){1|C<3>}	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	128.4850	0.000	1	128.4850	0.000	1	128.3983	1.552	4	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NC[6a]H)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]N)(CCO)	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NC[6a]H){1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]O[5a]N)(CCO)	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	129.9330	0.000	1	129.9330	0.000	1	128.3983	1.552	4	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5,5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NCH)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(CNS)(H)	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NCH){2|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]N)(COO){2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(CNS)(H)	122.1410	0.000	1	122.1410	0.000	1	122.1410	0.000	1	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CC[6a]O)	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CC[6a]O){2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	124.8890	0.645	3	124.8890	0.416	3	124.9881	0.131	9	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO)	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO){2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(CCO)(H)	125.0370	0.000	1	125.0370	0.000	1	124.9881	0.131	9	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO){2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(CCO)(H)	125.0930	0.131	3	125.0930	0.017	3	124.9881	0.131	9	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(CNO)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO){2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(CNO)(H)	124.9550	0.345	2	124.9550	0.119	2	124.9881	0.131	9	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]N)	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]N){1|C<4>}	N(C[5a]C[5a]S[5a])(CCO)(H)	127.5080	0.000	1	127.5080	0.000	1	125.2794	1.244	18	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CNO)	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CNO){1|C<4>}	N(C[5a]C[5a]S[5a])(CCO)(H)	124.7860	0.000	1	124.7860	0.000	1	125.2794	1.244	18	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|C<3>}	N(C[5a]C[5a]S[5a])(CCO)(H)	124.2620	0.000	1	124.2620	0.000	1	125.2794	1.244	18	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|N<3>}	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	125.0010	0.000	1	125.0010	0.000	1	125.2794	1.244	18	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]N)	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]N){1|C<4>}	N(C[5a]C[5a]S[5a])(CCO)(H)	128.3590	0.000	1	128.3590	0.000	1	125.2794	1.244	18	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]O)	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]O){1|C<4>}	N(C[5a]C[5a]S[5a])(CCO)(H)	124.7795	0.631	2	124.7795	0.399	2	125.2794	1.244	18	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]O)	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]O){1|C<4>}	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	124.6015	0.633	2	124.6015	0.401	2	125.2794	1.244	18	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[5]O)	N(C[5a]C[5a]S[5a])(CC[5]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[5]O){1|H<1>}	N(C[5a]C[5a]S[5a])(CC[5]O)(H)	125.1960	0.000	1	125.1960	0.000	1	125.2794	1.244	18	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|C<4>}	N(C[5a]C[5a]S[5a])(CCO)(H)	125.1850	0.873	3	125.1850	0.763	3	125.2794	1.244	18	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(CC[5]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|H<1>}	N(C[5a]C[5a]S[5a])(CC[5]O)(H)	124.9885	0.709	2	124.9885	0.503	2	125.2794	1.244	18	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|H<1>}	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	124.5540	0.000	1	124.5540	0.000	1	125.2794	1.244	18	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(CNO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|C<4>}	N(C[5a]C[5a]S[5a])(CNO)(H)	125.5350	0.481	2	125.5350	0.231	2	125.2794	1.244	18	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CCO)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CCO){1|C<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	124.3790	0.496	2	124.3790	0.246	2	125.6727	0.788	28	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(COO){3|C<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	125.7850	0.000	1	125.7850	0.000	1	125.6727	0.788	28	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N){1|C<4>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	125.7717	0.852	25	125.7717	0.726	25	125.6727	0.788	28	125.4125	2.243	65	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:3:	C[5a]-3:S[5a]-2:N-3:	C[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:N-3:	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(NCN)	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]S[5a])(COO)(NCH)	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(NCN){1|N<3>,3|C<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]N)(C[6a]C[6a]2){1|N<3>,2|H<1>,4|C<3>}	N(C[5a]C[5a]S[5a])(COO)(NCH)	126.0080	0.000	1	126.0080	0.000	1	126.0080	0.000	1	128.4882	3.771	4	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(NC[6a]2)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(NOO)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(NC[6a]2){2|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(NOO){1|N<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	129.5615	1.657	2	129.5615	2.745	2	129.5615	2.745	2	128.4882	3.771	4	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:3:	C[5a]-3:S[5a]-2:N-3:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(NC[6a]C)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6a]N)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(NC[6a]C){1|N<2>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>,3|C<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6a]N)	128.8220	0.000	1	128.8220	0.000	1	128.8220	0.000	1	128.4882	3.771	4	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NHS)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NHS){4|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]N)(C[6a]C[6a]2){2|H<1>,5|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	126.0530	0.000	1	126.0530	0.000	1	126.0530	0.000	1	127.5215	4.285	10	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NCH)	C[5a](C[5a]N[5a]N)2(COO)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NCH){1|N<3>,1|P<4>}	C[5a](C[5a]N[5a]N)2(COO){1|P<4>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	126.3415	0.438	2	126.3415	0.192	2	126.3415	0.192	2	127.5215	4.285	10	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NCH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CNO)	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NCH){2|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CNO){1|H<1>}	N(C[5a]C[5a]N[5a])(CCHH)(H)	128.6320	0.000	1	128.6320	0.000	1	128.6320	0.000	1	127.5215	4.285	10	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(NCH)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(NCH){1|N<2>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2){1|N<2>,3|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(CC3)(H)	124.6900	0.000	1	124.6900	0.000	1	124.6900	0.000	1	127.5215	4.285	10	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NCH)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(CC[5a]O)	N(C[5a]C[5a]O[5a])(CC3)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NCH){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(CC[5a]O){1|C<3>}	N(C[5a]C[5a]O[5a])(CC3)(H)	130.6460	0.000	1	130.6460	0.000	1	130.8540	0.087	2	127.5215	4.285	10	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NCH)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(COO)	N(C[5a]C[5a]O[5a])(CC3)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NCH){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(COO){1|C<3>}	N(C[5a]C[5a]O[5a])(CC3)(H)	131.0620	0.000	1	131.0620	0.000	1	130.8540	0.087	2	127.5215	4.285	10	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CC[6a]O)	N(C[5a]C[5a]S[5a])(CCCH)(H)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CC[6a]O){1|H<1>,2|C<3>}	N(C[5a]C[5a]S[5a])(CCCH)(H)	126.7040	0.000	1	126.7040	0.000	1	126.7040	0.000	1	127.5215	4.285	10	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CCO)	N(C[5a]C[5a]S[5a])(CCHH)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CCO){1|C<3>}	N(C[5a]C[5a]S[5a])(CCHH)(H)	128.1390	0.000	1	128.1390	0.000	1	128.1390	0.000	1	127.5215	4.285	10	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:H-1:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(NC[6]H)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(C[5a]S[5a]N)	N(C[5a]C[5a]S[5a])(C[6]C[6]2H)(H)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(NC[6]H){1|C<2>,1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(C[5a]S[5a]N){1|C<2>,2|C<3>}	N(C[5a]C[5a]S[5a])(C[6]C[6]2H)(H)	126.6060	0.000	1	126.6060	0.000	1	126.6060	0.000	1	127.5215	4.285	10	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:4:3:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NCC)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O)	N(C[5a]C[5a]O[5a])(CC3)(CCO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NCC){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O){1|O<2>}	N(C[5a]C[5a]O[5a])(CC3)(CCO)	134.3100	0.000	1	134.3100	0.000	1	134.3100	0.000	1	134.3100	0.000	1	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:4:4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NCS)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(SCOO)(CH3)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NCS){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(SCOO)(CH3)	126.9530	0.000	1	126.9530	0.000	1	126.9530	0.000	1	131.7932	4.732	11	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:4:4:	C[5a]-3:O[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]O[5a])(CCHH)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NCC){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(C[6a]C[6a]2){3|H<1>,4|C<3>}	N(C[5a]C[5a]O[5a])(CCHH)2	134.5375	0.740	2	134.5375	0.548	2	134.5375	0.548	2	131.7932	4.732	11	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:4:4:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:S-4:	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(NCS)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]O[5a])(CCHH)(SCOO)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(NCS){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	N(C[5a]C[5a]O[5a])(CCHH)(SCOO)	132.1450	0.713	2	132.1450	0.508	2	132.1450	0.508	2	131.7932	4.732	11	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:4:4:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:S-4:	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(NC[6]S)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]O[5a])(C[6]C[6]2H)(SCOO)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(NC[6]S){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	N(C[5a]C[5a]O[5a])(C[6]C[6]2H)(SCOO)	132.1305	0.054	2	132.1305	0.003	2	132.1305	0.003	2	131.7932	4.732	11	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:4:4:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(NCS)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(NCS){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	132.5295	0.243	2	132.5295	0.059	2	132.5295	0.059	2	131.7932	4.732	11	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:4:4:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]O)	N(C[5a]C[5a]S[5a])(CH3)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC){2|C<2>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]O){1|C<2>}	N(C[5a]C[5a]S[5a])(CH3)2	129.9180	0.000	1	130.0435	0.032	2	130.0435	0.032	2	131.7932	4.732	11	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:4:4:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]O)	N(C[5a]C[5a]S[5a])(CH3)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]O){1|C<3>}	N(C[5a]C[5a]S[5a])(CH3)2	130.1690	0.000	1	130.0435	0.032	2	130.0435	0.032	2	131.7932	4.732	11	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CC[5a]2H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH){2|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CC[5a]2H){1|H<1>}	N(C[5a]C[5a]N[5a])(H)2	127.6340	0.030	2	127.6340	0.001	2	127.6340	0.001	2	127.4036	0.206	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NOO){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CH3){1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	127.1710	0.000	1	127.1710	0.000	1	127.1710	0.000	1	127.4036	0.206	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CH3)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CH3){1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	126.7260	0.000	1	126.7260	0.000	1	126.7260	0.000	1	127.4036	0.206	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:4:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NOO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CCHH)	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NOO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CCHH){1|H<1>}	N(C[5a]C[5a]S[5a])(O)2	127.8530	0.000	1	127.8530	0.000	1	127.8530	0.000	1	127.4036	0.206	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NC[6a]H)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CCHH)	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NC[6a]H){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CCHH)	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	129.2900	0.076	2	129.2900	0.006	2	129.2900	0.006	2	128.7807	0.781	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(NC[6a]H)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(SC[6a]OO)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(NC[6a]H){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(SC[6a]OO){1|C<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	127.7620	0.000	1	127.7620	0.000	1	127.7620	0.000	1	128.7807	0.781	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:4:	3:3:4:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:C-4:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NC[6a]C)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(CCHH)	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCHH)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NC[6a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(CCHH){1|C<3>}	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCHH)	133.1270	0.000	1	133.1270	0.000	1	133.1270	0.000	1	133.1270	0.000	1	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(NCH)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(SC[6a]OO)	N(C[5a]C[5a]N[5a])(CH3)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(NCH){1|C<3>,1|N<2>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(SC[6a]OO){2|C<3>}	N(C[5a]C[5a]N[5a])(CH3)(H)	127.9630	0.000	1	127.9630	0.000	1	127.9630	0.000	1	129.7230	6.195	2	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:4:	3:4:1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NHS)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CH3)	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NHS){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CH3)	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	131.4830	0.000	1	131.4830	0.000	1	131.4830	0.000	1	129.7230	6.195	2	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	3:3:4:	3:4:4:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:S-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NSS)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CH3)	N(C[5a]C[5a]S[5a])(SC[6a]OO)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NSS){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CH3){1|C<3>}	N(C[5a]C[5a]S[5a])(SC[6a]OO)2	127.2260	0.000	1	127.2260	0.000	1	127.2260	0.000	1	127.2260	0.000	1	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:3:	4:3:3:	3:4:1:	C[5a]-3:O[5a]-2:N-3:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C[5])(O[5a]N[5a])(NCH)	C[5a](C[5]C[5,6a]C[5]N)(C[5a]C[6a]N[5a])(C[5a]O[5a]N)	N(C[5a]C[5a]O[5a])(CCHH)(H)	C[5a](C[5a]C[5a]C[5])(O[5a]N[5a])(NCH){1|N<3>,3|C<3>}	C[5a](C[5]C[5,6a]C[5]N)(C[5a]C[6a]N[5a])(C[5a]O[5a]N){1|N<3>,1|O<1>,4|C<3>}	N(C[5a]C[5a]O[5a])(CCHH)(H)	131.8460	0.000	2	131.8460	0.000	2	131.8460	0.000	2	131.8460	0.000	2	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5,5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5,5a]N)(N[5a]N[5,5a])(H)	N(C[5a]C[5,5a]C[5a])(O)2	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]N[5a]H)(NOO){1|C<3>,2|C<4>}	C[5a](C[5a]C[5,5a]N)(N[5a]N[5,5a])(H){1|C<3>,1|C<4>}	N(C[5a]C[5,5a]C[5a])(O)2	124.6680	0.000	1	124.6680	0.000	1	124.6680	0.000	1	127.0174	2.802	72	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(H)	N(C[5a]C[5a,6]C[5a])(O)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]H)(NOO){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(H){1|C<3>,1|C<4>}	N(C[5a]C[5a,6]C[5a])(O)2	121.7445	0.474	2	121.7445	0.225	2	121.7445	0.225	2	127.0174	2.802	72	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(NOO)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(H)	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(NOO){2|C<3>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	N(C[5a]C[5a,6a]C[5a])(O)2	121.7360	0.000	1	121.7360	0.000	1	121.7360	0.000	1	127.0174	2.802	72	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(NOO){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	N(C[5a]C[5a]2)(O)2	125.3125	0.008	2	125.3125	0.000	2	126.6771	1.190	8	127.0174	2.802	72	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(NOO){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|N<3>}	N(C[5a]C[5a]2)(O)2	125.6710	0.000	1	125.6710	0.000	1	126.6771	1.190	8	127.0174	2.802	72	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)2(NOO){1|C<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(O)2	127.3590	0.453	2	127.4242	0.201	5	126.6771	1.190	8	127.0174	2.802	72	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)2(NOO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N(C[5a]C[5a]2)(O)2	127.4677	0.540	3	127.4242	0.201	5	126.6771	1.190	8	127.0174	2.802	72	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]I)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(I)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]I)(C[5a]N[5a]N)(NOO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(I){1|C<4>,1|N<3>}	N(C[5a]C[5a]2)(O)2	129.7820	0.344	2	129.7820	0.118	2	129.7820	0.118	2	127.0174	2.802	72	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(Br)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]N)(NOO){1|Br<1>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(Br){1|Br<1>,1|N<3>}	N(C[5a]C[5a]2)(O)2	124.5960	0.000	1	124.5960	0.000	1	124.5960	0.000	1	127.0174	2.802	72	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(NOO){1|C<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(O)2	122.8250	0.000	1	122.8250	0.000	1	122.8250	0.000	1	127.0174	2.802	72	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NHH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NHH){1|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N(C[5a]C[5a]N[5a])(H)2	133.2170	0.000	1	133.2170	0.000	1	133.2170	0.000	1	127.0174	2.802	72	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	127.1852	0.725	9	127.3044	0.345	55	127.3044	0.345	55	127.0174	2.802	72	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){2|C<4>}	N(C[5a]C[5a]N[5a])(O)2	127.2969	0.566	43	127.3044	0.345	55	127.3044	0.345	55	127.0174	2.802	72	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	127.9110	0.000	1	127.3044	0.345	55	127.3044	0.345	55	127.0174	2.802	72	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	127.9880	0.000	1	127.3044	0.345	55	127.3044	0.345	55	127.0174	2.802	72	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|S<2>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<4>,1|S<2>}	N(C[5a]C[5a]N[5a])(O)2	127.4100	0.000	1	127.3044	0.345	55	127.3044	0.345	55	127.0174	2.802	72	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH)	C[5a](C[5a]C[5a]N)(O[5a]C[5a])(H)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH){1|C<3>}	C[5a](C[5a]C[5a]N)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(CCO)(H)	128.8430	0.000	1	129.3505	0.515	2	129.3505	0.515	2	129.3505	0.515	2	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH)	C[5a](C[5a]C[5a]N)(O[5a]C[5a])(H)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH){1|H<1>}	C[5a](C[5a]C[5a]N)(O[5a]C[5a])(H){2|H<1>}	N(C[5a]C[5a]2)(CCO)(H)	129.8580	0.000	1	129.3505	0.515	2	129.3505	0.515	2	129.3505	0.515	2	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:1:	3:4:2:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-4:O-2:	C[5a](C[5a]N[5a]H)2(NCO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N(C[5a]C[5a]2)(CC3)(OH)	C[5a](C[5a]N[5a]H)2(NCO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N(C[5a]C[5a]2)(CC3)(OH)	126.5550	0.615	2	126.5550	0.378	2	126.5550	0.378	2	126.5550	0.378	2	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:2:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CN)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH){1|C<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CN){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(H)2	128.1490	0.000	1	128.1490	0.000	1	128.1490	0.000	1	126.6198	15.019	13	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:2:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CN)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CN){1|C<3>,1|N<2>}	N(C[5a]C[5a,6a]C[5a])(H)2	123.7080	0.461	2	123.7080	0.213	2	123.7080	0.213	2	126.6198	15.019	13	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NN)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NN){1|C<4>,1|N<2>}	N(C[5a]C[5a]2)(O)2	128.0260	0.000	1	128.0260	0.000	1	128.0260	0.000	1	126.6198	15.019	13	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(OH)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NOO){1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(OH){1|C<4>,1|H<1>}	N(C[5a]C[5a]2)(O)2	123.4620	0.000	1	123.4620	0.000	1	123.4620	0.000	1	126.6198	15.019	13	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(NHH){1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN){1|C<3>,1|N<3>}	N(C[5a]C[5a]2)(H)2	124.1640	0.000	1	124.1640	0.000	1	124.8040	0.819	2	126.6198	15.019	13	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH){1|N<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN){1|C<2>,1|N<3>}	N(C[5a]C[5a]2)(H)2	125.4440	0.000	1	125.4440	0.000	1	124.8040	0.819	2	126.6198	15.019	13	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(NOO){1|C<2>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC){1|C<2>,1|N<3>}	N(C[5a]C[5a]2)(O)2	121.7990	0.484	2	121.7990	0.234	2	121.7990	0.234	2	126.6198	15.019	13	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:2:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(OC)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(NOO){1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(OC){2|H<1>}	N(C[5a]C[5a]N[5a])(O)2	130.8870	0.000	1	130.8870	0.000	1	130.8870	0.000	1	126.6198	15.019	13	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHH)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHH){2|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	131.6370	0.678	3	131.6370	0.459	3	131.6370	0.459	3	126.6198	15.019	13	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a,5a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a,5a]N)(S[5a]C[5a,5a])(COO)	N(C[5a]C[5a,5a]C[5a])(H)2	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(NHH){1|C<3>,1|N<2>,1|S<2>}	C[5a](C[5a]C[5a,5a]N)(S[5a]C[5a,5a])(COO){1|C<3>,1|S<2>}	N(C[5a]C[5a,5a]C[5a])(H)2	127.0520	0.000	1	127.0520	0.000	1	127.0520	0.000	1	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(NOO)	N(C[5a]C[5a,6]C[5a])(O)2	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]N[5a]N)(NOO){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(NOO){1|C<3>,1|C<4>}	N(C[5a]C[5a,6]C[5a])(O)2	128.4805	1.032	2	128.4805	1.064	2	128.5700	0.556	3	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(NHH)	N(C[5a]C[5a,6]C[5a])(O)2	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]N)(NOO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(NHH){1|C<3>,1|N<3>}	N(C[5a]C[5a,6]C[5a])(O)2	128.7490	0.000	1	128.7490	0.000	1	128.5700	0.556	3	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(NOO)	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]N[5a]N)(NOO){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(NOO){1|C<3>,1|N<2>}	N(C[5a]C[5a,6a]C[5a])(O)2	126.8335	4.416	2	126.8335	19.500	2	127.5683	11.370	3	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(NOO)	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(NOO){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(NOO){1|C<3>,1|N<2>}	N(C[5a]C[5a,6a]C[5a])(O)2	129.0380	0.000	1	129.0380	0.000	1	127.5683	11.370	3	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(NHH)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(NHH){3|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(H)2	124.9450	0.000	1	124.9450	0.000	1	126.2697	1.867	7	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CCO)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CCO){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(H)2	126.1560	0.000	1	126.2105	0.003	4	126.2697	1.867	7	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CCO)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH){3|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CCO){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(H)2	126.2287	0.045	3	126.2105	0.003	4	126.2697	1.867	7	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(H)2	129.0760	0.000	1	127.0505	8.205	2	126.2697	1.867	7	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	N(C[5a]C[5a,6a]C[5a])(H)2	125.0250	0.000	1	127.0505	8.205	2	126.2697	1.867	7	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	N(C[5a]C[5a,6a]C[5a])(H)2	125.8190	0.000	1	124.6637	1.012	3	124.8810	1.831	7	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	N(C[5a]C[5a,6a]C[5a])(H)2	124.0860	0.150	2	124.6637	1.012	3	124.8810	1.831	7	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	N(C[5a]C[5a,6a]C[5a])(H)2	126.3080	0.000	1	125.0440	2.905	4	124.8810	1.831	7	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|C<3>,1|N<3>,1|O<1>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(H)2	126.7020	0.000	1	125.0440	2.905	4	124.8810	1.831	7	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	N(C[5a]C[5a,6a]C[5a])(H)2	123.5830	0.315	2	125.0440	2.905	4	124.8810	1.831	7	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(NOO)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(NOO){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(O)2	121.6890	0.000	1	121.6890	0.000	1	121.6890	0.000	1	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(COO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NOO){1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(COO){2|H<1>}	N(C[5a]C[5a]2)(O)2	129.3850	0.815	3	129.3850	0.664	3	129.3850	0.664	3	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C[5])2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(C[5]N[5]2)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C[5])2(NOO){1|H<1>,2|N<2>,2|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(C[5]N[5]2){1|N<3>,2|C<3>,2|H<1>}	N(C[5a]C[5a]2)(O)2	125.4560	0.000	1	125.4560	0.000	1	125.4560	0.000	1	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)2(NHH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]N)2(NHH){1|C<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|N<3>}	N(C[5a]C[5a]2)(H)2	129.8815	0.388	4	129.8839	0.135	9	129.8839	0.135	9	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)2(NHH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]N)2(NHH){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<4>,1|N<3>}	N(C[5a]C[5a]2)(H)2	129.6980	0.358	2	129.8839	0.135	9	129.8839	0.135	9	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)2(NHH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]N)2(NHH){1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|H<1>,1|N<3>}	N(C[5a]C[5a]2)(H)2	130.5030	0.000	1	129.8839	0.135	9	129.8839	0.135	9	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)2(NHH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]N)2(NHH){1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){2|N<3>}	N(C[5a]C[5a]2)(H)2	129.7650	0.146	2	129.8839	0.135	9	129.8839	0.135	9	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|C<4>}	N(C[5a]C[5a]2)(O)2	127.7535	0.801	4	128.6352	1.712	9	128.9273	1.707	36	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO){1|C<3>,2|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|N<3>}	N(C[5a]C[5a]2)(O)2	130.5900	0.133	2	128.6352	1.712	9	128.9273	1.707	36	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO){1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(O)2	128.5077	0.691	3	128.6352	1.712	9	128.9273	1.707	36	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO){1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(O)2	127.6560	0.000	1	127.6560	0.000	1	128.9273	1.707	36	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]N)(NOO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|Cl<1>,1|C<4>}	N(C[5a]C[5a]2)(O)2	128.6990	0.000	1	128.6990	0.000	1	128.9273	1.707	36	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO){1|C<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(O)2	129.5793	2.084	3	130.1566	1.927	7	128.9273	1.707	36	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<4>,1|H<1>}	N(C[5a]C[5a]2)(O)2	130.9380	0.000	1	130.1566	1.927	7	128.9273	1.707	36	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO){1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){2|H<1>}	N(C[5a]C[5a]2)(O)2	130.4733	0.693	3	130.1566	1.927	7	128.9273	1.707	36	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO){1|C<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<3>,1|N<3>}	N(C[5a]C[5a]2)(O)2	127.3280	0.652	2	127.3280	0.425	2	128.9273	1.707	36	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO){1|C<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|N<3>}	N(C[5a]C[5a]2)(O)2	130.0050	0.385	5	128.8474	1.055	16	128.9273	1.707	36	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<4>,1|N<2>}	N(C[5a]C[5a]2)(O)2	129.0370	0.000	1	128.8474	1.055	16	128.9273	1.707	36	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<4>,1|N<3>}	N(C[5a]C[5a]2)(O)2	128.7540	0.753	3	128.8474	1.055	16	128.9273	1.707	36	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO){1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|N<2>,1|N<3>}	N(C[5a]C[5a]2)(O)2	127.6837	0.236	3	128.8474	1.055	16	128.9273	1.707	36	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO){1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){2|N<3>}	N(C[5a]C[5a]2)(O)2	129.5010	0.000	1	128.8474	1.055	16	128.9273	1.707	36	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO){1|O<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|N<3>,1|O<1>}	N(C[5a]C[5a]2)(O)2	127.8940	0.000	3	128.8474	1.055	16	128.9273	1.707	36	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CCO)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH){1|S<2>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CCO){1|C<2>,1|S<2>}	N(C[5a]C[5a]2)(H)2	125.0960	0.000	1	125.0960	0.000	1	125.1400	0.569	5	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]O)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH){1|S<2>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]O){1|C<2>,1|S<2>}	N(C[5a]C[5a]2)(H)2	123.9880	0.000	1	123.9880	0.000	1	125.1400	0.569	5	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH){1|C<4>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<3>,1|C<4>}	N(C[5a]C[5a]2)(H)2	124.9920	0.000	1	125.3505	0.257	2	125.1400	0.569	5	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH){1|N<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<2>,1|N<3>}	N(C[5a]C[5a]2)(H)2	125.7090	0.000	1	125.3505	0.257	2	125.1400	0.569	5	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a]N)(S[5a]N[5a])(COO)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(NHH){2|C<3>}	C[5a](C[5a]C[5a]N)(S[5a]N[5a])(COO){1|C<3>}	N(C[5a]C[5a]2)(H)2	125.9150	0.000	1	125.9150	0.000	1	125.1400	0.569	5	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(NC[6a]2)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(NOO){1|N<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(NC[6a]2){2|N<3>}	N(C[5a]C[5a]2)(O)2	122.9660	3.363	2	122.9660	11.310	2	122.9660	11.310	2	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NHH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CNO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NHH){1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CNO){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(H)2	131.3110	0.091	2	131.3110	0.008	2	131.2977	0.005	3	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(NHH)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CNO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(NHH)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CNO){1|C<4>}	N(C[5a]C[5a]N[5a])(H)2	131.2710	0.000	1	131.2710	0.000	1	131.2977	0.005	3	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO){1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCH){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	129.2615	0.168	2	129.2615	0.028	2	129.0213	0.087	4	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CHN)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO){1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CHN){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	128.7810	0.052	2	128.7810	0.003	2	129.0213	0.087	4	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NHH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NHH){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){2|N<3>}	N(C[5a]C[5a]N[5a])(H)2	133.0170	0.000	1	133.0170	0.000	1	133.7220	0.994	2	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NHH)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NHH)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO){1|N<3>}	N(C[5a]C[5a]N[5a])(H)2	134.4270	0.000	1	134.4270	0.000	1	133.7220	0.994	2	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO){1|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){2|C<4>}	N(C[5a]C[5a]N[5a])(O)2	130.9880	0.000	1	131.0952	2.336	5	131.9747	4.329	9	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO){1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	131.1220	1.763	4	131.0952	2.336	5	131.9747	4.329	9	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(NOO){1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){2|H<1>}	N(C[5a]C[5a]N[5a])(O)2	134.4775	1.554	2	134.4775	2.413	2	131.9747	4.329	9	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NOO){1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){1|H<1>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	133.4450	0.000	1	133.4450	0.000	1	131.9747	4.329	9	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH){1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	129.8960	0.000	1	129.8960	0.000	1	131.9747	4.329	9	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:N[6]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(N[6]C[6]2)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a]C)(NOO){1|H<1>,2|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(N[6]C[6]2){3|C<4>,5|H<1>}	N(C[5a]C[5a]N[5a])(O)2	129.7684	1.843	5	129.7684	3.395	5	129.7684	3.395	5	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NOO)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]N[5a,6a]C[5a])(O)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NOO){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]N[5a,6a]C[5a])(O)2	130.6390	0.000	1	130.6390	0.000	1	130.6390	0.000	1	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(NHH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(COO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(NHH){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(COO){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(H)2	130.4650	0.000	1	130.4650	0.000	1	130.4650	0.000	1	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(NOO){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	135.2835	1.010	2	135.2835	1.021	2	135.2835	1.021	2	128.7286	7.633	105	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCH)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CCO)	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCH){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CCO){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	119.1650	0.229	2	119.1650	0.052	2	121.0887	11.128	3	122.6048	15.008	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCH)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO)	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCH){3|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	124.9360	0.000	1	124.9360	0.000	1	121.0887	11.128	3	122.6048	15.008	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NC[6a]H)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]O)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NC[6a]H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]O){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	123.4170	0.694	2	123.4170	0.482	2	123.4170	0.482	2	122.6048	15.008	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NC[5]H)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	N(C[5]C[5,6a]N[5])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NC[5]H){1|N<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|H<1>,1|N<3>}	N(C[5]C[5,6a]N[5])(C[5a]C[5a]2)(H)	121.0770	0.016	2	121.0770	0.000	2	121.0770	0.000	2	122.6048	15.008	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CNO)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|H<1>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CNO){2|H<1>}	N(C[5a]C[5a]2)(CCO)(H)	121.2360	0.000	1	121.2360	0.000	1	121.3285	0.031	4	122.6048	15.008	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN[5]O)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|H<1>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN[5]O){2|H<1>}	N(C[5a]C[5a]2)(CCO)(H)	121.4160	0.000	1	121.4160	0.000	1	121.3285	0.031	4	122.6048	15.008	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	N(C[5a]C[5a]2)(CC[3]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|H<1>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){2|H<1>}	N(C[5a]C[5a]2)(CC[3]O)(H)	121.5270	0.000	1	121.5270	0.000	1	121.3285	0.031	4	122.6048	15.008	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	N(C[5a]C[5a]2)(CC[5]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|H<1>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){2|H<1>}	N(C[5a]C[5a]2)(CC[5]O)(H)	121.1350	0.000	1	121.1350	0.000	1	121.3285	0.031	4	122.6048	15.008	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]N[5a,6a]C[5a])(CCO)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]N[5a,6a]C[5a])(CCO)(H)	133.6890	0.000	1	133.6890	0.000	1	133.6890	0.000	1	122.6048	15.008	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CCO)	126.3170	0.000	1	126.3170	0.000	1	126.5002	0.992	4	127.9382	11.083	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CC[6a]O)	125.1960	0.000	1	125.1960	0.000	1	126.5002	0.992	4	127.9382	11.083	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCO)	126.9840	0.000	1	126.9840	0.000	1	126.5002	0.992	4	127.9382	11.083	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)2	127.5040	0.000	1	127.5040	0.000	1	126.5002	0.992	4	127.9382	11.083	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:3:3:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6a]C)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(CCO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6a]C){1|O<2>,4|C<3>}	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(CCO)	133.6900	0.000	1	133.6900	0.000	1	133.6900	0.000	1	127.9382	11.083	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:3:4:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C[6a]-3:C-4:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6a]C)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(CHHO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6a]C){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(CHHO)	134.0505	0.062	2	134.0505	0.004	2	133.2910	0.999	4	133.2910	0.999	4	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:3:4:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C[6a]-3:C-4:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6a]C)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]N[6a])(CHHO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6a]C){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]N[6a])(CHHO)	132.5315	0.828	2	132.5315	0.686	2	133.2910	0.999	4	133.2910	0.999	4	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHS)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHS){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	123.8380	0.000	1	123.8380	0.000	1	123.8380	0.000	1	131.3381	18.325	7	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(O[5a]C[5a])(CCH)	N(C[5a]C[5a]2)(CCHH)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(NCH){1|C<3>}	C[5a](C[5a]C[5a]N)(O[5a]C[5a])(CCH){2|C<3>}	N(C[5a]C[5a]2)(CCHH)(H)	129.3130	0.403	2	129.3130	0.162	2	129.3130	0.162	2	131.3381	18.325	7	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:4:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(NCH)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]N[5a,6a]C[5a])(CCHH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(NCH){5|C<3>}	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]N[5a,6a]C[5a])(CCHH)(H)	133.4530	0.000	1	133.4530	0.000	1	134.2258	3.993	4	131.3381	18.325	7	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:4:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	132.0380	0.000	1	134.4833	5.591	3	134.2258	3.993	4	131.3381	18.325	7	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:4:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|Cl<1>,4|C<3>}	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	134.6540	0.000	1	134.4833	5.591	3	134.2258	3.993	4	131.3381	18.325	7	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:4:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	136.7580	0.000	1	134.4833	5.591	3	134.2258	3.993	4	131.3381	18.325	7	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:4:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(NCC)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]C[5a,6a]C[5a])(CCHH)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(NCC){5|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(CCHH)(CCO)	124.9540	0.000	1	124.9540	0.000	1	125.0545	0.020	2	125.0545	0.020	2	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:4:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(CC[6a]O)	125.1550	0.000	1	125.1550	0.000	1	125.0545	0.020	2	125.0545	0.020	2	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:4:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-4:S-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]O)	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(SC[6a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]O){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(SC[6a]OO)	128.8990	0.000	1	128.8990	0.000	1	128.8990	0.000	1	128.5155	17.512	6	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:4:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:S-4:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]C)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]C){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	125.7860	0.720	2	125.7860	0.518	2	125.7860	0.518	2	128.5155	17.512	6	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:4:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S-4:S-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NSS)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NSS){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)2	123.7250	0.000	1	123.7250	0.000	1	123.7250	0.000	1	128.5155	17.512	6	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:4:4:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:S-4:S-4:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NSS)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]N[5a,6a]C[5a])(SC[6a]OO)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NSS){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]N[5a,6a]C[5a])(SC[6a]OO)2	133.4485	0.614	2	133.4485	0.378	2	133.4485	0.378	2	128.5155	17.512	6	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(NOO)	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(CH3)	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(NOO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(CH3){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(O)2	127.2605	0.312	2	127.2605	0.097	2	127.2605	0.097	2	126.9603	0.810	32	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CN3)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NOO){1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CN3){2|H<1>}	N(C[5a]C[5a]2)(O)2	127.9570	0.000	1	127.9570	0.000	1	127.2076	0.574	22	126.9603	0.810	32	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<4>,1|N<3>}	N(C[5a]C[5a]2)(O)2	127.9130	0.000	1	127.9130	0.000	1	127.2076	0.574	22	126.9603	0.810	32	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CN3)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO){1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CN3){1|H<1>,1|N<3>}	N(C[5a]C[5a]2)(O)2	128.1090	0.000	1	128.1090	0.000	1	127.2076	0.574	22	126.9603	0.810	32	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CCHH)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CCHH){1|C<4>}	N(C[5a]C[5a]2)(O)2	126.5680	0.000	1	126.5680	0.000	1	127.2076	0.574	22	126.9603	0.810	32	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3){1|C<4>}	N(C[5a]C[5a]2)(O)2	127.2760	0.852	6	127.2760	0.726	6	127.2076	0.574	22	126.9603	0.810	32	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CCHH)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)2(NOO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>}	N(C[5a]C[5a]2)(O)2	128.3070	0.054	2	128.3070	0.003	2	127.2076	0.574	22	126.9603	0.810	32	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)2(NOO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){2|C<4>}	N(C[5a]C[5a]2)(O)2	127.4060	0.000	1	126.8315	0.660	2	127.2076	0.574	22	126.9603	0.810	32	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)2(NOO){1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	N(C[5a]C[5a]2)(O)2	126.2570	0.000	1	126.8315	0.660	2	127.2076	0.574	22	126.9603	0.810	32	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]O[5a]C[5])(C[5a]N[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]O[5a]C[5])(C[5a]N[5a]C)(NOO){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3){1|C<4>}	N(C[5a]C[5a]2)(O)2	126.2450	0.000	1	126.7062	0.169	4	127.2076	0.574	22	126.9603	0.810	32	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]O[5a]C[5])(C[5a]N[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]O[5a]C[5])(C[5a]N[5a]C)(NOO){1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3){1|C<4>}	N(C[5a]C[5a]2)(O)2	126.8600	0.334	3	126.7062	0.169	4	127.2076	0.574	22	126.9603	0.810	32	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]O[5a]C[6])(C[5a]N[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]O[5a]C[6])(C[5a]N[5a]C)(NOO){1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3){1|C<4>}	N(C[5a]C[5a]2)(O)2	126.8158	0.454	4	126.8158	0.206	4	127.2076	0.574	22	126.9603	0.810	32	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CCHH)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CCHH){1|C<4>}	N(C[5a]C[5a]2)(O)2	125.9315	0.515	2	125.9315	0.266	2	125.8823	0.175	7	126.9603	0.810	32	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5,5]HH)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5,5]HH){1|C<4>}	N(C[5a]C[5a]2)(O)2	125.1830	0.000	1	125.1830	0.000	1	125.8823	0.175	7	126.9603	0.810	32	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]CH)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]CH){1|C<4>}	N(C[5a]C[5a]2)(O)2	126.4080	0.000	1	126.4080	0.000	1	125.8823	0.175	7	126.9603	0.810	32	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]HH)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]HH){1|C<4>}	N(C[5a]C[5a]2)(O)2	125.9073	0.072	3	125.9073	0.005	3	125.8823	0.175	7	126.9603	0.810	32	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CHHS)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO){1|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CHHS){2|C<4>}	N(C[5a]C[5a]N[5a])(O)2	128.4650	0.000	1	128.4650	0.000	1	128.4650	0.000	1	126.9603	0.810	32	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NCH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CFFH)	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NCH){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CFFH){1|C<4>,1|H<1>}	N(C[5a]C[5a]2)(CC[6a]O)(H)	125.9710	0.000	1	125.9710	0.000	1	125.9710	0.000	1	123.5573	4.374	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]CH)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|H<1>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]CH){2|H<1>}	N(C[5a]C[5a]2)(CCO)(H)	122.3505	0.094	2	122.3505	0.009	2	122.3505	0.009	2	123.5573	4.374	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:S-4:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHS)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]CH)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHS){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]CH){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	124.6220	0.000	1	124.6220	0.000	1	124.7345	0.025	2	124.4633	0.233	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:S-4:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHS)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]HP)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHS){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]HP){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	124.8470	0.000	1	124.8470	0.000	1	124.7345	0.025	2	124.4633	0.233	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CCHH)	N(C[5a]C[5a]2)(CC[6a]HH)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|C<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(CC[6a]HH)(H)	123.9210	0.000	1	123.9210	0.000	1	123.9210	0.000	1	124.4633	0.233	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:4:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:S-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]CH)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]CH){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	124.3750	3.226	2	124.3750	10.406	2	124.3750	10.406	2	124.3750	10.406	2	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:4:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-4:S-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]HH)	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(SC[6a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]HH){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(SC[6a]OO)	123.9300	0.000	1	123.9300	0.000	1	123.9300	0.000	1	124.9740	1.921	4	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:4:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:S-4:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]HO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]HO){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	126.6060	0.000	1	126.6060	0.000	1	125.1640	4.159	2	124.9740	1.921	4	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:4:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:S-4:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]HO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CC[3]HH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]HO){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CC[3]HH)	123.7220	0.000	1	123.7220	0.000	1	125.1640	4.159	2	124.9740	1.921	4	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:4:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:S-4:S-4:	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(NSS)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CCCH)	N(C[5a]C[5a]2)(SCOO)2	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(NSS){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CCCH){1|C<3>}	N(C[5a]C[5a]2)(SCOO)2	125.6380	0.000	1	125.6380	0.000	1	125.6380	0.000	1	124.9740	1.921	4	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a,6,6]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6,6]C[5a,6,6]C[3,6,6])(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a,6,6]N)(N[5a]C[5a,6,6]C)(H)	N(C[5a]C[5a,6,6]C[5a])(O)2	C[5a](C[5a,6,6]C[5a,6,6]C[3,6,6])(C[5a]N[5a]H)(NOO){1|H<1>,4|C<4>}	C[5a](C[5a]C[5a,6,6]N)(N[5a]C[5a,6,6]C)(H){2|C<4>}	N(C[5a]C[5a,6,6]C[5a])(O)2	123.4400	0.000	1	123.4400	0.000	1	123.4400	0.000	1	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a,6]-3:C[5a]-3:N-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(NOO)	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]N)(H)	N(C[5a]C[5a,6]C[5a])(O)2	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(NOO){1|Ge<5>,3|C<3>}	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]N)(H){1|Ge<5>,1|N<3>,2|C<3>}	N(C[5a]C[5a,6]C[5a])(O)2	121.4652	0.460	4	121.4652	0.212	4	121.4652	0.212	4	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(NOO)	C[5a](C[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]N)(H)	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(NOO){1|Cl<1>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]N)(H){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(O)2	124.9580	0.000	1	124.9580	0.000	1	124.9580	0.000	1	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]S)(H)	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NOO){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]S)(H){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(O)2	122.8990	0.000	1	122.8990	0.000	1	122.8990	0.000	1	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NOO){1|Ni<5>,1|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|Ni<5>,1|C<3>}	N(C[5a]C[5a]2)(O)2	119.2580	0.000	1	119.2580	0.000	1	124.3991	6.136	25	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NOO)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NOO){1|Fe<5>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(H){1|Fe<5>,1|N<3>,2|C<3>}	N(C[5a]C[5a]2)(O)2	122.0924	1.304	8	122.0924	1.701	8	124.3991	6.136	25	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	N(C[5a]C[5a]2)(O)2	126.4719	0.446	10	126.4571	0.182	11	124.3991	6.136	25	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){2|H<1>}	N(C[5a]C[5a]2)(O)2	126.3090	0.000	1	126.4571	0.182	11	124.3991	6.136	25	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO){1|Si<4>,1|H<1>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H){1|Si<4>,1|H<1>}	N(C[5a]C[5a]2)(O)2	126.2460	0.000	1	126.2460	0.000	1	124.3991	6.136	25	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(H){2|H<1>}	N(C[5a]C[5a]2)(O)2	125.8290	0.000	1	125.8290	0.000	1	124.3991	6.136	25	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO){1|C<3>,1|C<4>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(H){1|C<4>,1|H<1>,2|N<2>}	N(C[5a]C[5a]2)(O)2	126.2300	0.000	1	126.2300	0.000	1	124.3991	6.136	25	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(NOO)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]N)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(NOO){1|C<3>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]N)(H){1|C<3>,1|H<1>,1|N<2>}	N(C[5a]C[5a]2)(O)2	121.8070	0.000	1	121.8070	0.000	1	124.3991	6.136	25	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(NOO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(NOO){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(H){4|C<3>}	N(C[5a]C[5a]2)(O)2	122.8400	0.000	1	122.8400	0.000	1	124.3991	6.136	25	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(NOO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(I)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(NOO){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(I){4|C<3>}	N(C[5a]C[5a]2)(O)2	126.8790	0.000	1	126.8790	0.000	1	126.8790	0.000	1	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(Cl)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]N)(NOO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(Cl){1|N<3>}	N(C[5a]C[5a]2)(O)2	126.6510	0.000	1	126.6510	0.000	1	126.6510	0.000	1	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(NOO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H){2|C<3>}	N(C[5a]C[5a]2)(O)2	122.2015	0.353	2	122.2015	0.125	2	124.1903	1.601	35	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(O)2	124.5034	0.595	11	124.5034	0.354	11	124.1903	1.601	35	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(O)2	124.7520	0.000	1	124.5085	0.119	2	124.1903	1.601	35	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H){1|H<1>,1|N<3>}	N(C[5a]C[5a]2)(O)2	124.2650	0.000	1	124.5085	0.119	2	124.1903	1.601	35	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NOO){1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H){2|N<3>}	N(C[5a]C[5a]2)(O)2	125.2490	0.127	2	125.2490	0.016	2	124.1903	1.601	35	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NOO){2|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H){1|H<1>,1|N<3>}	N(C[5a]C[5a]2)(O)2	122.3205	0.012	2	122.3205	0.000	2	124.1903	1.601	35	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NOO){1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H){1|C<3>}	N(C[5a]C[5a]2)(O)2	123.4117	0.121	3	123.4117	0.015	3	124.1903	1.601	35	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NOO){1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]2)(O)2	123.4260	2.275	2	123.4260	5.178	2	124.1903	1.601	35	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)(NOO){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H){1|C<3>,1|N<3>}	N(C[5a]C[5a]2)(O)2	121.7800	0.000	1	121.7800	0.000	1	124.1903	1.601	35	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NOO){1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H){1|C<3>}	N(C[5a]C[5a]2)(O)2	124.0130	1.186	3	124.4825	1.820	4	124.1903	1.601	35	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NOO){1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H){1|C<4>}	N(C[5a]C[5a]2)(O)2	125.8910	0.000	1	124.4825	1.820	4	124.1903	1.601	35	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H){1|N<3>}	N(C[5a]C[5a]2)(O)2	124.1380	0.000	1	124.1380	0.000	1	124.1903	1.601	35	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO){1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H){1|N<3>}	N(C[5a]C[5a]2)(O)2	124.5875	0.319	2	124.5875	0.102	2	124.1903	1.601	35	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)2(NOO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H){1|H<1>}	N(C[5a]C[5a]2)(O)2	126.1513	0.473	3	126.1513	0.224	3	124.1903	1.601	35	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO)	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]N)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO){1|Si<4>,1|H<1>}	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]N)(H){2|H<1>}	N(C[5a]C[5a]2)(O)2	124.6530	0.000	1	124.6530	0.000	1	124.9667	1.384	6	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO){1|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(H){1|C<3>,2|N<3>}	N(C[5a]C[5a]2)(O)2	126.0290	0.000	1	124.6453	2.801	3	124.9667	1.384	6	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO){1|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(H){1|N<2>,2|N<3>}	N(C[5a]C[5a]2)(O)2	123.9535	1.653	2	124.6453	2.801	3	124.9667	1.384	6	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)2(NOO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)2(NOO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(H){1|C<3>,1|H<1>,1|N<2>}	N(C[5a]C[5a]2)(O)2	125.6055	0.309	2	125.6055	0.095	2	124.9667	1.384	6	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(NOO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(NOO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,1|S<4>,2|C<3>}	N(C[5a]C[5a]N[5a])(O)2	125.0910	0.000	1	125.0910	0.000	1	125.0910	0.000	1	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(NOO)	C[5a](C[5a]N[5a]N)2(Cl)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(NOO){1|N<3>}	C[5a](C[5a]N[5a]N)2(Cl){1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	128.4160	0.057	2	128.4160	0.003	2	128.4160	0.003	2	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	132.9530	0.000	1	132.9530	0.000	1	131.5086	1.478	5	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH){1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<4>}	N(C[5a]C[5a]N[5a])(H)2	132.6790	0.000	1	132.6790	0.000	1	131.5086	1.478	5	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH){1|C<4>,1|O<1>}	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H){1|C<4>,1|S<4>}	N(C[5a]C[5a]N[5a])(H)2	130.5050	0.267	2	130.6370	0.088	3	131.5086	1.478	5	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH){1|H<1>,1|O<1>}	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H){1|H<1>,1|S<4>}	N(C[5a]C[5a]N[5a])(H)2	130.9010	0.000	1	130.6370	0.088	3	131.5086	1.478	5	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NOO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(H){2|H<1>}	N(C[5a]C[5a]N[5a])(O)2	128.8460	0.000	1	128.8460	0.000	1	128.0533	0.518	3	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NOO)	C[5a](C[5a]N[5a]N)2(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NOO){1|N<3>}	C[5a](C[5a]N[5a]N)2(H){1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	127.6570	0.307	2	127.6570	0.094	2	128.0533	0.518	3	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	N[5a,5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO)	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H)	N(C[5a]N[5a,5a]C[5a])(O)2	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H){2|C<3>}	N(C[5a]N[5a,5a]C[5a])(O)2	127.5400	0.123	2	129.2483	8.763	3	128.3357	4.892	7	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	N[5a,5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO)	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H)	N(C[5a]N[5a,5a]C[5a])(O)2	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H){2|C<3>}	N(C[5a]N[5a,5a]C[5a])(O)2	132.6650	0.000	1	129.2483	8.763	3	128.3357	4.892	7	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	N[5a,5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO)	C[5a](C[5a]N[5a,5a]N)2(H)	N(C[5a]N[5a,5a]C[5a])(O)2	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a,5a]N)2(H){2|C<3>}	N(C[5a]N[5a,5a]C[5a])(O)2	129.0085	0.286	2	127.6513	2.485	4	128.3357	4.892	7	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	N[5a,5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO)	C[5a](C[5a]N[5a,5a]N)2(H)	N(C[5a]N[5a,5a]C[5a])(O)2	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO){2|C<3>,2|N<3>}	C[5a](C[5a]N[5a,5a]N)2(H){2|C<3>}	N(C[5a]N[5a,5a]C[5a])(O)2	126.2940	0.055	2	127.6513	2.485	4	128.3357	4.892	7	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	N[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NHH)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H)	N(C[5a]N[5a,6]C[5a])(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NHH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H){1|B<4>,1|C<3>}	N(C[5a]N[5a,6]C[5a])(H)2	126.1875	0.207	2	126.1875	0.043	2	126.1875	0.043	2	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	N[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NOO)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H)	N(C[5a]N[5a,6]C[5a])(O)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NOO){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H){1|B<4>,1|C<3>}	N(C[5a]N[5a,6]C[5a])(O)2	123.8010	0.000	1	123.8010	0.000	1	123.8010	0.000	1	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NOO)	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]N)(H)	N(C[5a]N[5a,6a]C[5a])(O)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NOO){1|C<3>,1|H<1>,1|I<1>,1|N<2>}	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]N)(H){2|C<3>}	N(C[5a]N[5a,6a]C[5a])(O)2	126.8540	0.000	1	126.8540	0.000	1	126.8540	0.000	1	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]I)(NOO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(I)	N(C[5a]C[5a]N[5a])(O)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]I)(NOO){2|C<3>,2|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(I){1|F<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(O)2	126.6550	0.000	1	126.6550	0.000	1	126.6550	0.000	1	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){3|C<3>}	N(C[5a]C[5a]N[5a])(H)2	130.0380	0.000	1	130.0380	0.000	1	130.2442	0.245	5	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){1|C<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	129.6390	0.000	1	130.3253	0.459	3	130.2442	0.245	5	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	130.6685	0.459	2	130.3253	0.459	3	130.2442	0.245	5	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	130.2070	0.000	1	130.2070	0.000	1	130.2442	0.245	5	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]I)(NHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(I)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]I)(NHH){1|C<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(I){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	131.0170	0.000	1	131.0170	0.000	1	131.0170	0.000	1	125.4906	8.173	104	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6a]H)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]N)(H)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6a]H){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]N)(H){1|N<2>,3|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	127.4570	0.757	4	127.4570	0.574	4	127.4570	0.574	4	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NCH)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H)	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	126.7000	0.000	1	126.7000	0.000	1	126.7000	0.000	1	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NC[5]H)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(H)	N(C[5]C[5,6a]N[5])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NC[5]H){1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(H){1|C<3>}	N(C[5]C[5,6a]N[5])(C[5a]C[5a]2)(H)	126.3755	0.244	2	126.3755	0.060	2	126.3755	0.060	2	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	N(C[5a]C[5a]2)(CCO)(H)	123.5700	0.062	2	123.5700	0.004	2	124.5316	1.136	14	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	N(C[5a]C[5a]2)(CC[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	N(C[5a]C[5a]2)(CC[5a]O)(H)	124.0460	0.003	2	124.0460	0.000	2	124.5316	1.136	14	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	N(C[5a]C[5a]2)(CC[6a]O)(H)	125.2310	0.000	1	125.2310	0.000	1	124.5316	1.136	14	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	N(C[5a]C[5a]2)(COO)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	N(C[5a]C[5a]2)(COO)(H)	123.6620	0.000	1	123.6620	0.000	1	124.5316	1.136	14	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(H)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH){1|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(H){1|H<1>}	N(C[5a]C[5a]2)(CCO)(H)	124.4350	0.000	1	124.4350	0.000	1	124.5316	1.136	14	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]H)(H)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH){1|H<1>}	C[5a](C[5a]C[5a]N)(C[5a]O[5a]H)(H){1|H<1>}	N(C[5a]C[5a]2)(CCO)(H)	123.6620	0.000	1	123.6620	0.000	1	124.5316	1.136	14	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|H<1>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H){1|C<3>}	N(C[5a]C[5a]2)(CCO)(H)	125.5625	1.056	2	124.6700	1.434	4	124.5316	1.136	14	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|H<1>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H){1|C<4>}	N(C[5a]C[5a]2)(CCO)(H)	123.7775	0.025	2	124.6700	1.434	4	124.5316	1.136	14	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H)	N(C[5a]C[5a]2)(CC[3]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|H<1>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H){1|C<3>}	N(C[5a]C[5a]2)(CC[3]O)(H)	126.2260	0.000	1	126.2260	0.000	1	124.5316	1.136	14	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H)	N(C[5a]C[5a]2)(CC[5]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|H<1>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H){1|C<3>}	N(C[5a]C[5a]2)(CC[5]O)(H)	126.3140	0.000	1	126.3140	0.000	1	124.5316	1.136	14	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(NC[6a]H)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H)	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(NC[6a]H){1|H<1>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H){1|P<3>}	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	123.5090	0.000	1	123.5090	0.000	1	126.9365	23.496	2	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC[6a]H)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H)	N(C[5a]C[5a]2)(C[6a]N[6a]2)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC[6a]H){2|H<1>,2|N<2>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(C[6a]N[6a]2)(H)	130.3640	0.000	1	130.3640	0.000	1	126.9365	23.496	2	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]N)(C[5a]C[5a]O)(NC[6a]H)	C[5a](C[5a]C[5a]N)(C[5a]C[5a]O)(O)	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]N)(C[5a]C[5a]O)(NC[6a]H){2|O<1>}	C[5a](C[5a]C[5a]N)(C[5a]C[5a]O)(O){1|N<3>,1|O<1>}	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	125.6190	0.000	1	125.6190	0.000	1	125.6190	0.000	1	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(NCH)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]S)(H)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(NCH){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]S)(H){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(CCO)(H)	128.0470	0.000	1	128.0470	0.000	1	128.4864	0.290	8	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(CCO)(H)	128.8355	0.186	2	128.8355	0.035	2	128.4864	0.290	8	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H)	N(C[5a]C[5a]2)(CC[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(CC[5a]O)(H)	128.5080	0.047	2	128.5080	0.002	2	128.4864	0.290	8	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H)	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(CC[6a]O)(H)	127.4030	0.000	1	127.4030	0.000	1	128.4864	0.290	8	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H)	N(C[5a]C[5a]2)(COO)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(COO)(H)	128.6770	0.000	1	128.6770	0.000	1	128.4864	0.290	8	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NCH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H)	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NCH){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H){1|C<4>}	N(C[5a]C[5a]2)(CC[6a]O)(H)	129.0770	0.000	1	129.0770	0.000	1	128.4864	0.290	8	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N(C[5a]C[5a]2)(CCC)(H)	124.5390	1.786	3	124.5390	3.189	3	123.5673	2.238	23	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N(C[5a]C[5a]2)(CCO)(H)	122.9745	1.166	12	122.9745	1.359	12	123.5673	2.238	23	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N(C[5a]C[5a]2)(CC[5]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N(C[5a]C[5a]2)(CC[5]C)(H)	127.0960	0.000	1	127.0960	0.000	1	123.5673	2.238	23	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N(C[5a]C[5a]2)(CC[6]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N(C[5a]C[5a]2)(CC[6]H)(H)	125.5930	0.000	1	125.5930	0.000	1	123.5673	2.238	23	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N(C[5a]C[5a]2)(CC[6a]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N(C[5a]C[5a]2)(CC[6a]C)(H)	123.4050	0.000	1	123.4050	0.000	1	123.5673	2.238	23	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N(C[5a]C[5a]2)(CC[6a]H)(H)	124.6720	0.000	1	124.6720	0.000	1	123.5673	2.238	23	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N(C[5a]C[5a]2)(CC[6a]O)(H)	122.7560	1.014	2	122.7560	1.028	2	123.5673	2.238	23	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N(C[5a]C[5a]2)(CHO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N(C[5a]C[5a]2)(CHO)(H)	122.7340	0.000	1	122.7340	0.000	1	123.5673	2.238	23	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N(C[5a]C[5a]2)(COO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N(C[5a]C[5a]2)(COO)(H)	123.7250	0.000	1	123.7250	0.000	1	123.5673	2.238	23	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC[6]H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N(C[5a]C[5a]2)(C[6]C[6]2)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC[6]H){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N(C[5a]C[5a]2)(C[6]C[6]2)(H)	124.5370	0.000	1	124.5370	0.000	1	124.5370	0.000	1	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NCH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NCH){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<4>}	N(C[5a]C[5a]N[5a])(CNO)(H)	132.2367	0.448	3	132.2367	0.200	3	131.4395	2.675	4	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(NCH)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(NCH){1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)(H){1|C<3>,1|H<1>,1|N<3>}	N(C[5a]C[5a]N[5a])(CCO)(H)	129.0480	0.000	1	129.0480	0.000	1	131.4395	2.675	4	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NC[6a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NC[6a]H){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	134.6020	0.000	1	134.6020	0.000	1	133.5310	2.294	2	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NC[6a]H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NC[6a]H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|S<4>,2|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	132.4600	0.000	1	132.4600	0.000	1	133.5310	2.294	2	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	N[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(NC[6a]H)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]N)(Br)	N(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(NC[6a]H){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]N)(Br){1|B<4>,1|C<3>}	N(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(H)	129.4470	0.000	1	129.4470	0.000	1	129.4470	0.000	1	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	N[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(NC[6a]H)	C[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6]H)(H)	N(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(NC[6a]H){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6]H)(H){2|C<3>}	N(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(H)	132.9720	0.000	1	132.9720	0.000	1	132.9720	0.000	1	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(NCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(NCH){2|C<3>,2|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	130.4165	0.193	2	130.4165	0.037	2	130.4165	0.037	2	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(CCO)(H)	132.0428	1.645	4	132.0428	2.706	4	133.1799	2.161	17	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]C)(H)	135.3180	0.000	1	135.3180	0.000	1	133.1799	2.161	17	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	132.6742	0.482	5	132.6742	0.233	5	133.1799	2.161	17	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(CNO)(H)	132.8723	0.517	4	132.8723	0.267	4	133.1799	2.161	17	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CNS)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(CNS)(H)	135.2367	0.560	3	135.2367	0.313	3	133.1799	2.161	17	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC[6]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC[6]H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	128.2460	0.000	1	128.2460	0.000	1	128.2460	0.000	1	127.5603	16.548	84	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(NC[5a]C[6a])	C[5a](C[5a]C[5a]N)(C[5a]S[5a]I)(H)	N(C[5a]C[5a]2)2(C[6a]C[6a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(NC[5a]C[6a]){1|I<1>,2|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]I)(H){1|C<3>}	N(C[5a]C[5a]2)2(C[6a]C[6a]2)	123.2920	0.707	2	123.2920	0.500	2	123.2920	0.500	2	126.2483	26.470	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:3:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]N)(H)	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6a]2){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]N)(H){2|C<3>}	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)2	132.1610	0.000	1	132.1610	0.000	1	132.1610	0.000	1	126.2483	26.470	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCC)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	N(C[5a]C[5a]2)(CC[6a]O)(CH3)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	N(C[5a]C[5a]2)(CC[6a]O)(CH3)	127.2518	2.101	4	127.2518	4.414	4	127.2518	4.414	4	126.7894	7.481	9	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCC)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H)	N(C[5a]C[5a]2)(CC[6a]O)(CH3)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(CC[6a]O)(CH3)	125.0570	1.626	4	125.0570	2.644	4	125.0570	2.644	4	126.7894	7.481	9	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CC[6a]O)(CH3)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCC){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]O)(CH3)	131.8700	0.000	1	131.8700	0.000	1	131.8700	0.000	1	126.7894	7.481	9	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCH)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(H)	N(C[5a]C[5a]2)(CCHH)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCH){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(H){1|Ni<4>,1|N<3>,2|C<3>}	N(C[5a]C[5a]2)(CCHH)(H)	125.8610	0.000	1	125.8610	0.000	1	124.8885	1.892	2	127.8157	10.983	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]N)(H)	N(C[5a]C[5a]2)(CC[6a]HH)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]N)(H){1|C<4>,2|C<3>}	N(C[5a]C[5a]2)(CC[6a]HH)(H)	123.9160	0.000	1	123.9160	0.000	1	124.8885	1.892	2	127.8157	10.983	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(NHS)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(H)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(NHS){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(H){1|C<3>}	N(C[5a]C[5a]2)(SC[6a]OO)(H)	128.1090	0.000	1	128.1090	0.000	1	128.1090	0.000	1	127.8157	10.983	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-4:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N(C[5a]C[5a]2)(CCHH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N(C[5a]C[5a]2)(CCHH)(H)	123.8680	0.000	1	123.8680	0.000	1	123.8680	0.000	1	127.8157	10.983	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:S-4:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHS)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHS){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N(C[5a]C[5a]2)(SC[6a]OO)(H)	124.2638	0.864	5	124.2638	0.747	5	124.2638	0.747	5	127.8157	10.983	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCH){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	128.7740	0.430	2	128.7740	0.185	2	130.4290	8.309	3	127.8157	10.983	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NCH)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NCH){1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(H){1|C<3>,1|S<2>,1|S<4>}	N(C[5a]C[5a]N[5a])(CC3)(H)	133.7390	0.000	1	133.7390	0.000	1	130.4290	8.309	3	127.8157	10.983	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:1:	N[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(NCH)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]N)(Br)	N(C[5a]N[5a,6]C[5a])(CCHH)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(NCH){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]N)(Br){1|B<4>,1|C<3>}	N(C[5a]N[5a,6]C[5a])(CCHH)(H)	131.3910	0.000	1	131.3910	0.000	1	131.3910	0.000	1	127.8157	10.983	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:1:	N[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NCH)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H)	N(C[5a]N[5a,6]C[5a])(CCHH)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H){1|B<4>,1|C<3>}	N(C[5a]N[5a,6]C[5a])(CCHH)(H)	126.9652	0.560	4	126.9652	0.314	4	126.9652	0.314	4	127.8157	10.983	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	130.9780	0.478	2	130.9780	0.228	2	131.2463	0.330	3	127.8157	10.983	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CN[5a]HH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(CN[5a]HH)(H)	131.7830	0.000	1	131.7830	0.000	1	131.2463	0.330	3	127.8157	10.983	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHS)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHS){1|C<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	132.2975	0.028	2	132.2975	0.001	2	132.2975	0.001	2	127.8157	10.983	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:2:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-2:	C[5a](C[5a]N[5a]H)2(NCO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H)	N(C[5a]C[5a]2)(CC3)(OH)	C[5a](C[5a]N[5a]H)2(NCO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H){1|H<1>}	N(C[5a]C[5a]2)(CC3)(OH)	129.0550	0.250	2	129.0550	0.063	2	129.0550	0.063	2	129.0550	0.063	2	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCC)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	N(C[5a]C[5a]2)(CC[6a]HH)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	N(C[5a]C[5a]2)(CC[6a]HH)(CCO)	124.4490	0.000	1	124.4490	0.000	1	125.7660	3.469	2	128.8386	8.998	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCC)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	N(C[5a]C[5a]2)(CC[6a]HH)(CNO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(CC[6a]HH)(CNO)	127.0830	0.000	1	127.0830	0.000	1	125.7660	3.469	2	128.8386	8.998	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:3:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCC){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CCO)	130.8870	0.726	3	130.8870	0.527	3	130.8870	0.527	3	128.8386	8.998	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:S-4:S-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NSS)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NSS){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)2	125.6210	0.000	1	125.6210	0.000	1	125.6210	0.000	1	129.1151	4.847	13	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(NCC)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]N)(H)	N(C[5a]C[5a]2)(CCCH)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(NCC){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]N)(H){3|C<3>}	N(C[5a]C[5a]2)(CCCH)2	128.9760	0.000	1	128.9760	0.000	1	128.9760	0.000	1	129.1151	4.847	13	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NCS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(Br)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(Br){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	130.2790	0.279	2	130.2790	0.078	2	130.2790	0.078	2	129.1151	4.847	13	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:S-4:S-4:	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NSS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(Br)	N(C[5a]C[5a]N[5a])(SC[6a]OO)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NSS){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(Br){1|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)2	128.7830	0.000	1	128.7830	0.000	1	128.7830	0.000	1	129.1151	4.847	13	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:Cl-1:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]C)(NCS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(Cl)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]C)(NCS){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(Cl){1|C<3>,1|C<4>,2|N<2>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	129.8410	0.000	1	129.8410	0.000	1	129.8410	0.000	1	129.1151	4.847	13	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|C<3>,1|C<4>,2|N<2>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	129.8770	0.000	1	129.4360	0.147	3	129.4360	0.147	3	129.1151	4.847	13	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|C<4>,1|O<2>,2|N<2>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	129.1870	0.000	1	129.4360	0.147	3	129.4360	0.147	3	129.1151	4.847	13	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	129.2440	0.000	1	129.4360	0.147	3	129.4360	0.147	3	129.1151	4.847	13	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:S-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	130.7220	0.000	1	130.7220	0.000	1	130.7220	0.000	1	129.1151	4.847	13	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	131.7410	0.000	1	131.7410	0.000	1	131.7410	0.000	1	129.1151	4.847	13	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:4:	N[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NCC)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H)	N(C[5a]N[5a,6]C[5a])(CH3)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NCC){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H){1|B<4>,1|C<3>}	N(C[5a]N[5a,6]C[5a])(CH3)2	123.5630	0.000	1	123.5630	0.000	1	123.5630	0.000	1	129.1151	4.847	13	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:4:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:S-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NSS)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(SCOO)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NSS){1|C<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(SCOO)2	130.3830	0.000	1	130.3830	0.000	1	130.3830	0.000	1	129.1151	4.847	13	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]N)(N[5a]N[5a,6a])	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]N[5a])(NOO){2|C<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]N)(N[5a]N[5a,6a]){1|N<2>,2|C<3>,2|N<3>}	N(C[5a]C[5a,6a]C[5a])(O)2	126.8540	0.163	2	126.8540	0.026	2	126.8540	0.026	2	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH){1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(CN){1|C<3>}	N(C[5a]C[5a]2)(H)2	123.2340	0.000	1	123.2340	0.000	1	123.5675	0.503	4	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]S)(CN)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH){1|S<2>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]S)(CN){1|C<3>}	N(C[5a]C[5a]2)(H)2	124.1530	0.098	2	124.1530	0.010	2	123.5675	0.503	4	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH)	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]N)(CN)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH){1|N<3>}	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]N)(CN){1|C<2>,2|C<4>}	N(C[5a]C[5a]2)(H)2	122.7300	0.000	1	122.7300	0.000	1	123.5675	0.503	4	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NOO)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(N[5a]N[5a])	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NOO){1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(N[5a]N[5a]){1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a]2)(O)2	130.3837	0.047	3	130.0844	1.325	5	129.7288	1.819	6	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NOO)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(N[5a]N[5a])	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NOO){1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	N(C[5a]C[5a]2)(O)2	129.6355	2.150	2	130.0844	1.325	5	129.7288	1.819	6	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])2(NOO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]N[5a])	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])2(NOO){1|H<1>,2|N<2>,2|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]N[5a]){1|N<2>,2|C<3>,2|H<1>}	N(C[5a]C[5a]2)(O)2	127.9510	0.000	1	127.9510	0.000	1	129.7288	1.819	6	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(NOO)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(OC)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(NOO){1|Cu<4>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(OC){1|Cu<4>,1|N<3>,2|C<3>}	N(C[5a]C[5a]2)(O)2	122.9290	0.000	1	122.9290	0.000	1	122.9290	0.000	1	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]S[5a])	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(NHH){2|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]S[5a]){2|H<1>,3|C<3>}	N(C[5a]C[5a]2)(H)2	124.8110	0.000	1	124.8110	0.000	1	124.8110	0.000	1	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])2(NOO)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a])	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])2(NOO){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|H<1>,3|C<3>}	N(C[5a]C[5a]2)(O)2	127.7020	0.000	1	127.8470	0.042	2	127.8470	0.042	2	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])2(NOO)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a])	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])2(NOO){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|H<1>,3|C<3>}	N(C[5a]C[5a]2)(O)2	127.9920	0.000	1	127.8470	0.042	2	127.8470	0.042	2	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(S[5a]C[5a])	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(NOO){3|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	N(C[5a]C[5a]2)(O)2	120.6630	0.000	1	120.6630	0.000	1	122.7900	1.524	5	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(S[5a]C[5a])	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]N)(NOO){3|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	N(C[5a]C[5a]2)(O)2	123.3217	0.384	4	123.3217	0.147	4	122.7900	1.524	5	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NN)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NN){1|N<2>}	N(C[5a]C[5a]2)(O)2	126.7620	0.000	1	126.7560	0.000	2	127.0652	0.144	5	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NN)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NN){1|N<3>}	N(C[5a]C[5a]2)(O)2	126.7500	0.000	1	126.7560	0.000	2	127.0652	0.144	5	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NN)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO){1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NN){1|N<3>}	N(C[5a]C[5a]2)(O)2	127.2713	0.360	3	127.2713	0.129	3	127.0652	0.144	5	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH){1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	130.2530	0.000	1	130.2530	0.000	1	130.7433	0.269	3	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]S)(CN)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH){1|S<2>}	C[5a](C[5a]N[5a]N)(C[5a]N[5a]S)(CN){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	131.2870	0.000	1	131.2870	0.000	1	130.7433	0.269	3	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH)	C[5a](C[5a]N[5a]N)2(CN)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|N<3>}	C[5a](C[5a]N[5a]N)2(CN){1|H<1>}	N(C[5a]C[5a]N[5a])(H)2	130.6900	0.000	1	130.6900	0.000	1	130.7433	0.269	3	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHH)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHH){1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NO){1|C<4>}	N(C[5a]C[5a]N[5a])(H)2	128.2880	0.000	1	128.2880	0.000	1	128.2880	0.000	1	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C[5])(NHH)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C[5])(NHH){1|C<4>,1|O<2>,2|H<1>,2|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N(C[5a]C[5a]N[5a])(H)2	131.2180	0.000	1	131.2180	0.000	1	131.2180	0.000	1	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C)(NOO)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C)(NOO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|H<1>}	N(C[5a]C[5a]N[5a])(O)2	130.6800	0.000	1	130.6800	0.000	1	130.6800	0.000	1	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]S)(N[5a]N[5a]S)(NHH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(SC[6a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]S)(N[5a]N[5a]S)(NHH){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(SC[6a]){1|S<4>,2|C<3>}	N(C[5a]C[5a]N[5a])(H)2	130.9680	0.000	1	130.9680	0.000	1	130.9680	0.000	1	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NHH)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]N)(CN)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NHH){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]N)(CN){4|C<3>}	N(C[5a]C[5a]N[5a])(H)2	128.9440	0.000	1	128.9440	0.000	1	128.9440	0.000	1	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NN)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NHH){1|C<4>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NN){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	129.0300	0.000	1	130.0745	2.182	2	130.0745	2.182	2	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NN)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NHH){1|C<4>,2|N<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NN){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	131.1190	0.000	1	130.0745	2.182	2	130.0745	2.182	2	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(NHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(SS)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(NHH){1|C<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(SS){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	131.1160	0.000	1	131.1160	0.000	1	131.1160	0.000	1	127.3690	9.687	37	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:P-3:S[5a]-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(NC[6a]H)	C[5a](C[5a]C[5a]N)(PC[5a]C[6a])(S[5a]C[5a])	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(NC[6a]H){1|H<1>}	C[5a](C[5a]C[5a]N)(PC[5a]C[6a])(S[5a]C[5a]){2|H<1>}	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	123.5040	0.000	1	123.5040	0.000	1	123.5040	0.000	1	129.6523	9.345	9	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(NCH)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(CN)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(NCH){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(CN){1|H<1>,3|C<3>}	N(C[5a]C[5a]2)(CCO)(H)	129.6040	0.000	1	129.6040	0.000	1	129.6040	0.000	1	129.6523	9.345	9	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(NCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC)	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(NCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC){1|H<1>,1|S<4>,2|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	129.6000	0.000	1	129.6000	0.000	1	129.6000	0.000	1	129.6523	9.345	9	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NC[6a]H)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(CN)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NC[6a]H){1|H<1>,1|O<1>}	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(CN){2|H<1>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	128.8825	0.093	2	128.8825	0.009	2	128.8825	0.009	2	129.6523	9.345	9	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(NCH)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(NCH){1|H<1>,2|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a]){1|C<3>,1|O<2>,2|H<1>}	N(C[5a]C[5a]N[5a])(CCO)(H)	128.2690	0.000	1	128.2690	0.000	1	128.2690	0.000	1	129.6523	9.345	9	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NCH)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]N[5a])	N(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NCH){2|C<3>}	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]){1|S<4>,2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(CC[6a]C)(H)	134.6580	0.000	1	134.6580	0.000	1	134.6580	0.000	1	129.6523	9.345	9	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CN)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NC[6a]H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CN){1|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	131.9670	0.000	1	131.9670	0.000	1	131.9670	0.000	1	129.6523	9.345	9	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NC[6a]H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NC[6a]H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN){1|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	131.5040	0.000	1	131.5040	0.000	1	131.5040	0.000	1	129.6523	9.345	9	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NC[6a]C)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	N(C[5a]C[5a]2)(C[6a]C[6a]2)(CC[6a]C)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NC[6a]C){3|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	N(C[5a]C[5a]2)(C[6a]C[6a]2)(CC[6a]C)	127.7220	0.000	1	127.7220	0.000	1	127.7220	0.000	1	125.3032	9.166	4	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(NC[5a]C[6a])	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(S[5a]C[5a])	N(C[5a]C[5a]2)2(C[6a]C[6a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(NC[5a]C[6a]){1|I<1>,2|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(S[5a]C[5a]){1|I<1>,2|H<1>,3|C<3>}	N(C[5a]C[5a]2)2(C[6a]C[6a]2)	122.6855	0.083	2	122.6855	0.007	2	122.6855	0.007	2	125.3032	9.166	4	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NCC)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN)	N(C[5a]C[5a]N[5a])(CCO)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NCC){1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN){1|S<4>}	N(C[5a]C[5a]N[5a])(CCO)2	128.1200	0.000	1	128.1200	0.000	1	128.1200	0.000	1	125.3032	9.166	4	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:3:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:C[6a]-3:In-4:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)(NC[6a]In)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)(NC[6a])	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(InCl3)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)(NC[6a]In){1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)(NC[6a]){1|H<1>,3|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(InCl3)	118.0940	0.000	1	118.0940	0.000	1	118.0940	0.000	1	123.8500	24.955	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:3:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[6a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NC[6a]C)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NC)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NC){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCCH)	127.0540	0.000	1	127.0540	0.000	1	127.0540	0.000	1	123.8500	24.955	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:3:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[6a]-3:C-4:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NC[6a]C)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	N(C[5a]C[5a]2)(C[6a]C[6a]2)(CC[6a]HH)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NC[6a]C){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	N(C[5a]C[5a]2)(C[6a]C[6a]2)(CC[6a]HH)	126.4020	0.000	1	126.4020	0.000	1	126.4020	0.000	1	123.8500	24.955	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(NHS)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(O[5a]C[5a])	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(NHS){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N(C[5a]C[5a]2)(SC[6a]OO)(H)	124.0960	0.000	1	124.0960	0.000	1	124.0960	0.000	1	128.3810	24.408	8	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	N(C[5a]C[5a]2)(CCHH)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH){3|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	N(C[5a]C[5a]2)(CCHH)(H)	127.0410	0.000	1	127.0410	0.000	1	127.5125	0.445	2	128.3810	24.408	8	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	N(C[5a]C[5a]2)(CH3)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH){3|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	N(C[5a]C[5a]2)(CH3)(H)	127.9840	0.000	1	127.9840	0.000	1	127.5125	0.445	2	128.3810	24.408	8	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(NHS)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(NHS){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	N(C[5a]C[5a]2)(SC[6a]OO)(H)	125.6390	0.000	1	125.6390	0.000	1	125.6390	0.000	1	128.3810	24.408	8	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NN)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NN){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	121.1430	0.000	1	121.1430	0.000	1	121.1430	0.000	1	128.3810	24.408	8	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(NHS)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(NHS){3|C<3>}	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	133.7970	0.000	1	132.9240	1.524	2	132.9240	1.524	2	128.3810	24.408	8	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(NHS)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(NHS){3|C<3>}	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,4|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	132.0510	0.000	1	132.9240	1.524	2	132.9240	1.524	2	128.3810	24.408	8	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:1:	N[5a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CN)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NCH){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CN){1|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(CC3)(H)	135.2970	0.000	1	135.2970	0.000	1	135.2970	0.000	1	128.3810	24.408	8	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:3:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:S-4:C-3:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(NCS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a])	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	129.2350	0.000	1	129.2350	0.000	1	129.2350	0.000	1	129.2350	0.000	1	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:S-4:S-4:	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(NSS)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]2)(SCOO)2	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(NSS){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(N[5a]O[5a]){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]2)(SCOO)2	128.5460	0.000	1	128.5460	0.000	1	128.5460	0.000	1	129.6237	6.330	6	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCC)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	N(C[5a]C[5a]2)(CH3)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCC){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	N(C[5a]C[5a]2)(CH3)2	130.6580	0.000	1	130.6580	0.000	1	127.9115	15.087	2	129.6237	6.330	6	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(NCC)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	N(C[5a]C[5a]2)(CCCH)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(NCC){3|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){1|Br<1>,2|H<1>,3|C<3>}	N(C[5a]C[5a]2)(CCCH)2	125.1650	0.000	1	125.1650	0.000	1	127.9115	15.087	2	129.6237	6.330	6	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NCC)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(CN)	N(C[5a]C[5a]N[5a])(CH3)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NCC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(CN){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(CH3)2	130.7500	1.394	2	130.7500	1.944	2	130.7500	1.944	2	129.6237	6.330	6	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(NCS)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]N[5a])	N(C[5a]C[5a]N[5a])(SCOO)(CH3)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(NCS){2|C<3>}	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(SCOO)(CH3)	131.8730	0.000	1	131.8730	0.000	1	131.8730	0.000	1	129.6237	6.330	6	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(NHH)	C[5a](N[5a]C[5a,6]Ni)(C[5a]C[5a,6]N)(CC[5a]C[6a])	N(C[5a]C[5a,6]C[5a])(H)2	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(NHH){1|Ni<4>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a,6]Ni)(C[5a]C[5a,6]N)(CC[5a]C[6a]){2|C<3>}	N(C[5a]C[5a,6]C[5a])(H)2	128.3480	0.520	3	128.3480	0.270	3	128.3480	0.270	3	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NHH)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CC[6a]O)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NHH){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CC[6a]O){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(H)2	126.2805	0.295	2	126.2805	0.087	2	126.2805	0.087	2	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(NOO)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(NOO){1|C<4>,5|C<3>}	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]N)(C[6a]C[6a]2){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	N(C[5a]C[5a]2)(O)2	124.9250	0.000	1	124.9250	0.000	1	124.6128	0.864	4	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(NOO)	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(NOO){1|C<4>,1|N<3>,4|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]N)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	N(C[5a]C[5a]2)(O)2	124.5087	1.109	3	124.5087	1.230	3	124.6128	0.864	4	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(COO)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH){1|C<4>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(COO){1|C<3>}	N(C[5a]C[5a]2)(H)2	123.2860	0.000	1	123.2860	0.000	1	123.2860	0.000	1	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(NHH)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(C[5a]S[5a]N)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(NHH){1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(C[5a]S[5a]N){1|C<2>,2|C<3>}	N(C[5a]C[5a]2)(H)2	124.1820	0.000	1	124.1820	0.000	1	124.1820	0.000	1	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(NOO){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]2){4|C<3>,4|H<1>}	N(C[5a]C[5a]2)(O)2	128.2950	0.403	2	128.2950	0.162	2	128.3383	0.087	3	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(C[6a]C[6a]2)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(NOO){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	N(C[5a]C[5a]2)(O)2	128.4250	0.000	1	128.4250	0.000	1	128.3383	0.087	3	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(NOO)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(NOO){1|Co<5>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(NOO){1|Co<5>,1|N<3>,2|C<3>}	N(C[5a]C[5a]2)(O)2	125.2910	0.000	1	125.2910	0.000	1	124.9590	6.793	21	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NOO){2|H<1>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NOO){2|H<1>}	N(C[5a]C[5a]2)(O)2	130.2240	0.140	2	130.2240	0.020	2	124.9590	6.793	21	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NOO){1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NOO){1|C<4>,1|H<1>}	N(C[5a]C[5a]2)(O)2	126.7060	0.215	2	126.7060	0.046	2	124.9590	6.793	21	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NOO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NOO){1|C<4>,1|N<3>}	N(C[5a]C[5a]2)(O)2	126.9555	0.084	2	126.9555	0.007	2	124.9590	6.793	21	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NOO){1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NOO){1|C<4>,1|N<3>}	N(C[5a]C[5a]2)(O)2	126.4755	0.397	2	126.4755	0.157	2	124.9590	6.793	21	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(NOO){1|C<2>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(NOO){1|C<2>}	N(C[5a]C[5a]2)(O)2	124.4525	0.062	2	124.4525	0.004	2	124.9590	6.793	21	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(NOO){1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(NOO){1|N<3>}	N(C[5a]C[5a]2)(O)2	122.7270	1.533	2	122.7270	2.350	2	124.9590	6.793	21	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(NOO){1|Co<5>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(NOO){1|Co<5>,1|C<3>}	N(C[5a]C[5a]2)(O)2	126.3760	0.000	1	126.3760	0.000	1	124.9590	6.793	21	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]N)(NOO)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]N)(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]N)(NOO){3|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]N)(NOO){3|C<3>}	N(C[5a]C[5a]2)(O)2	122.2387	0.570	4	122.2387	0.325	4	124.9590	6.793	21	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]N)(NOO)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]N)(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]N)(NOO){1|Br<1>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]N)(NOO){1|Br<1>}	N(C[5a]C[5a]2)(O)2	122.7000	0.000	1	122.7000	0.000	1	124.9590	6.793	21	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]N)(NOO)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]N)(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]N)(NOO){1|Fe<10>,3|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]N)(NOO){1|Fe<10>,3|C<4>}	N(C[5a]C[5a]2)(O)2	122.8685	1.463	2	122.8685	2.140	2	124.9590	6.793	21	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(N[5a]N[5a]C)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(N[5a]N[5a]C){1|C<3>,1|C<4>,1|N<2>,2|N<3>}	N(C[5a]C[5a]2)(O)2	125.9813	0.800	4	125.9813	0.639	4	126.0659	1.155	10	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(N[5a]N[5a]N)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO){1|C<3>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(N[5a]N[5a]N){1|C<3>,1|N<2>,3|N<3>}	N(C[5a]C[5a]2)(O)2	124.6445	0.098	2	124.6445	0.010	2	126.0659	1.155	10	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(N[5a]N[5a]H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO){1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(N[5a]N[5a]H){1|C<3>,1|N<2>,1|N<3>}	N(C[5a]C[5a]2)(O)2	127.2300	0.344	3	127.2300	0.118	3	126.0659	1.155	10	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])2(NOO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]N[5a]H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])2(NOO){1|H<1>,2|N<2>,2|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]N[5a]H){1|H<1>,1|N<2>,2|C<3>}	N(C[5a]C[5a]2)(O)2	125.7550	0.000	1	125.7550	0.000	1	126.0659	1.155	10	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N[6]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(N[6]C[6]2)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)(NOO){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(N[6]C[6]2){2|C<4>,6|H<1>}	N(C[5a]C[5a]2)(O)2	128.9010	0.000	1	128.9010	0.000	1	128.9010	0.000	1	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]C)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(NOO){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]C){1|C<3>,1|N<2>,3|H<1>}	N(C[5a]C[5a]2)(O)2	127.6410	0.000	1	127.4620	0.064	2	126.3007	1.855	4	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]C)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(NOO){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]C){2|C<3>,3|H<1>}	N(C[5a]C[5a]2)(O)2	127.2830	0.000	1	127.4620	0.064	2	126.3007	1.855	4	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])2(NOO)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]C)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])2(NOO){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]C){2|H<1>,3|C<3>}	N(C[5a]C[5a]2)(O)2	124.9080	0.000	1	124.9080	0.000	1	126.3007	1.855	4	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])2(NOO)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])2(NOO){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]H){1|H<1>,1|N<3>,3|C<3>}	N(C[5a]C[5a]2)(O)2	125.3710	0.000	1	125.3710	0.000	1	126.3007	1.855	4	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(COO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO){1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(COO){1|N<3>}	N(C[5a]C[5a]2)(O)2	126.4240	0.000	1	126.4240	0.000	1	125.0190	1.482	3	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CN[5]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)2(NOO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CN[5]O){1|C<4>}	N(C[5a]C[5a]2)(O)2	124.2760	0.000	1	124.2760	0.000	1	125.0190	1.482	3	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CN[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)2(NOO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CN[5a]O){1|C<4>}	N(C[5a]C[5a]2)(O)2	124.3570	0.000	1	124.3570	0.000	1	125.0190	1.482	3	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C[5])2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(C[5]N[5]2)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C[5])2(NOO){1|H<1>,2|N<2>,2|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(C[5]N[5]2){1|H<1>,1|N<3>,2|C<3>}	N(C[5a]C[5a]2)(O)2	128.1490	0.000	1	128.1490	0.000	1	128.1490	0.000	1	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(NOO)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Co)(C[5a]C[5a]N)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(NOO){1|Co<5>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Co)(C[5a]C[5a]N){1|H<1>,1|N<3>,3|C<3>}	N(C[5a]C[5a]2)(O)2	126.3660	0.000	1	126.3660	0.000	1	126.3660	0.000	1	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)2(NHH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NOO)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]N)2(NHH){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NOO){1|N<3>}	N(C[5a]C[5a]2)(H)2	129.2340	0.040	2	129.2340	0.002	2	129.1790	0.048	5	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)2(NHH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(NOO)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]N)2(NHH){1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(NOO){1|N<3>}	N(C[5a]C[5a]2)(H)2	129.3930	0.000	1	129.3930	0.000	1	129.1790	0.048	5	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)2(NHH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NOO)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]N)2(NHH){1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NOO){1|N<3>}	N(C[5a]C[5a]2)(H)2	129.0170	0.291	2	129.0170	0.085	2	129.1790	0.048	5	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NOO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(NOO){1|H<1>,1|N<3>}	N(C[5a]C[5a]2)(O)2	126.7525	0.009	2	126.7250	0.027	4	126.4750	1.486	16	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NOO){1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(NOO){2|N<3>}	N(C[5a]C[5a]2)(O)2	126.6975	0.278	2	126.7250	0.027	4	126.4750	1.486	16	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHN)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHN){1|C<4>}	N(C[5a]C[5a]2)(O)2	125.1630	0.000	1	125.1630	0.000	1	126.4750	1.486	16	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(NHN)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO){1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(NHN){1|C<4>}	N(C[5a]C[5a]2)(O)2	126.5400	0.000	1	126.5400	0.000	1	126.4750	1.486	16	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]I)(C[5a]N[5a]N)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NC[5a]H)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]I)(C[5a]N[5a]N)(NOO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NC[5a]H){1|I<1>}	N(C[5a]C[5a]2)(O)2	124.4675	0.064	2	124.4675	0.004	2	126.4750	1.486	16	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHH)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO){1|C<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHH){1|N<3>}	N(C[5a]C[5a]2)(O)2	124.9610	0.000	1	124.9610	0.000	1	126.4750	1.486	16	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NOO){1|N<3>}	N(C[5a]C[5a]2)(O)2	127.2980	0.856	3	127.2980	0.733	3	126.4750	1.486	16	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NHH)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO){1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NHH){1|N<3>}	N(C[5a]C[5a]2)(O)2	125.6480	0.000	1	125.6480	0.000	1	126.4750	1.486	16	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]O)(NOO)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO){1|O<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]O)(NOO){1|N<3>}	N(C[5a]C[5a]2)(O)2	127.8530	0.000	3	127.8530	0.000	3	126.4750	1.486	16	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(NOO)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(NOO){1|C<4>,1|N<3>,4|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)(C[6a]C[6a]2){1|N<3>,4|C<3>,4|H<1>}	N(C[5a]C[5a]2)(O)2	124.2333	1.103	3	124.3105	0.835	4	124.3105	0.835	4	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(NOO)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(NOO){1|C<4>,5|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)(C[6a]C[6a]2){1|C<4>,4|C<3>,4|H<1>}	N(C[5a]C[5a]2)(O)2	124.5420	0.000	1	124.3105	0.835	4	124.3105	0.835	4	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NOO)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NOO){1|Fe<5>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]N){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(O)2	127.6713	1.317	8	127.6713	1.734	8	127.9252	2.212	11	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NOO)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NOO){1|Ni<5>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]N){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(O)2	130.8340	0.000	1	130.8340	0.000	1	127.9252	2.212	11	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(NOO)	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(NOO){1|Co<5>,1|C<3>}	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]N){1|C<3>,1|N<3>}	N(C[5a]C[5a]2)(O)2	126.9330	0.000	1	126.9330	0.000	1	127.9252	2.212	11	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(NOO)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(NOO){1|Cu<4>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]N){1|C<3>,1|O<2>}	N(C[5a]C[5a]2)(O)2	128.0400	0.000	1	128.0400	0.000	1	127.9252	2.212	11	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]Si)(NHH)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]Si)(NHH){1|C<2>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2){1|Si<4>,1|C<2>,2|H<1>,4|C<3>}	N(C[5a]C[5a]2)(H)2	124.2570	0.000	1	124.2570	0.000	1	124.2570	0.000	1	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(NOO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(NOO){4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	N(C[5a]C[5a]2)(O)2	122.7980	0.000	1	122.7980	0.000	1	124.2533	5.465	3	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(NOO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(NOO){4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2){3|H<1>,5|C<3>}	N(C[5a]C[5a]2)(O)2	126.9500	0.000	1	126.9500	0.000	1	124.2533	5.465	3	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(NOO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(NOO){4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2){1|I<1>,2|H<1>,5|C<3>}	N(C[5a]C[5a]2)(O)2	123.0120	0.000	1	123.0120	0.000	1	124.2533	5.465	3	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)2(NHH)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NOO)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]N)2(NHH){1|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NOO){1|N<3>,2|C<3>}	N(C[5a]C[5a]2)(H)2	128.8680	0.000	1	128.8680	0.000	1	128.8230	0.065	4	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)2(NHH)	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]N)(NOO)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]N)2(NHH){1|C<3>}	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]N)(NOO){1|N<3>,2|C<3>}	N(C[5a]C[5a]2)(H)2	128.8080	0.310	3	128.8080	0.096	3	128.8230	0.065	4	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(NOO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NHH)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(NOO){1|C<4>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NHH){1|C<4>,3|C<3>}	N(C[5a]C[5a]2)(O)2	122.8620	0.000	1	122.8620	0.000	1	124.4137	0.614	7	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NHH)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO){1|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NHH){1|N<2>,2|N<3>}	N(C[5a]C[5a]2)(O)2	125.3290	0.000	1	124.9223	0.124	3	124.4137	0.614	7	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NHH)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO){1|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NHH){1|N<3>,2|N<2>}	N(C[5a]C[5a]2)(O)2	124.7190	0.000	2	124.9223	0.124	3	124.4137	0.614	7	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)2(NOO)	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]N)(NHH)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO){1|C<3>}	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]N)(NHH){1|N<3>,2|N<2>}	N(C[5a]C[5a]2)(O)2	124.4223	0.354	3	124.4223	0.126	3	124.4137	0.614	7	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(NOO)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(N[5a]N[5a]C)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(NOO){1|C<3>,1|C<4>,1|N<2>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(N[5a]N[5a]C){2|C<3>,2|H<1>}	N(C[5a]C[5a]2)(O)2	128.2570	0.000	1	128.2570	0.000	1	128.2570	0.000	1	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(NHH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(COO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(NHH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(COO){1|C<4>,1|O<1>}	N(C[5a]C[5a]N[5a])(H)2	134.7900	0.000	1	134.7900	0.000	1	130.7878	2.358	10	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCS)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCS){1|C<4>}	N(C[5a]C[5a]N[5a])(H)2	130.0795	0.400	2	130.0795	0.160	2	130.7878	2.358	10	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(COO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(COO){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	129.2900	0.000	1	129.2900	0.000	1	130.7878	2.358	10	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH){1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN){1|C<4>}	N(C[5a]C[5a]N[5a])(H)2	130.7450	0.000	1	130.7450	0.000	1	130.7878	2.358	10	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH)	C[5a](C[5a]N[5a]N)2(COO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH){1|N<3>}	C[5a](C[5a]N[5a]N)2(COO){1|C<4>}	N(C[5a]C[5a]N[5a])(H)2	129.7200	0.000	1	129.7200	0.000	1	130.7878	2.358	10	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]S)(COO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|S<2>}	C[5a](C[5a]N[5a]N)(C[5a]N[5a]S)(COO){1|H<1>}	N(C[5a]C[5a]N[5a])(H)2	130.1490	0.000	1	130.1490	0.000	1	130.7878	2.358	10	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH)	C[5a](C[5a]N[5a]N)2(CNO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|N<3>}	C[5a](C[5a]N[5a]N)2(CNO){1|H<1>}	N(C[5a]C[5a]N[5a])(H)2	131.1940	0.000	1	131.1940	0.000	1	130.7878	2.358	10	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NHH)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NHH){1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|S<4>}	N(C[5a]C[5a]N[5a])(H)2	130.7590	0.000	1	130.7590	0.000	1	130.7878	2.358	10	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NHH)	C[5a](C[5a]N[5a]N)2(COO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NHH){1|N<3>}	C[5a](C[5a]N[5a]N)2(COO){1|S<4>}	N(C[5a]C[5a]N[5a])(H)2	131.0720	0.000	1	131.0720	0.000	1	130.7878	2.358	10	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]2)(N[5a]N[5a]C)(NHH)	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a]C)(NHH){1|C<4>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(C[5a]N[5a]N){1|C<4>,2|C<3>}	N(C[5a]C[5a]N[5a])(H)2	129.9190	0.000	1	129.9190	0.000	1	129.9190	0.000	1	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(NOO)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]N)2	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(NOO){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]N)2{1|H<1>,1|N<2>,3|N<3>}	N(C[5a]C[5a]N[5a])(O)2	130.2220	0.468	4	130.2220	0.219	4	130.2220	0.219	4	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a]C)(NHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(C[6]N[6]2)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a]C)(NHH){1|C<4>,2|N<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(C[6]N[6]2){1|C<4>,2|C<3>}	N(C[5a]C[5a]N[5a])(H)2	129.7000	0.000	1	129.7000	0.000	1	129.7000	0.000	1	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NHH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NHH){2|C<2>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2){1|C<2>,2|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(H)2	129.5510	0.000	1	129.5510	0.000	1	130.7780	0.610	6	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(NHH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(NHH){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]2){2|H<1>,5|C<3>}	N(C[5a]C[5a]N[5a])(H)2	130.8470	0.298	2	130.8470	0.089	2	130.7780	0.610	6	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(NHH)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(NHH){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(H)2	131.1410	0.725	3	131.1410	0.525	3	130.7780	0.610	6	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHH)	C[5a](C[5a]N[5a]N)2(NOO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHH){1|N<3>}	C[5a](C[5a]N[5a]N)2(NOO){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	129.8060	0.000	1	129.8060	0.000	1	131.0530	3.110	2	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NHH)	C[5a](C[5a]N[5a]N)2(NOO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NHH){1|N<3>}	C[5a](C[5a]N[5a]N)2(NOO){1|N<3>}	N(C[5a]C[5a]N[5a])(H)2	132.3000	0.000	1	132.3000	0.000	1	131.0530	3.110	2	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(NOO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NOO){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	125.9805	0.129	2	126.4472	0.578	4	127.5039	1.199	17	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(NOO){2|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NOO){1|C<4>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	126.9140	0.919	2	126.4472	0.578	4	127.5039	1.199	17	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NOO)	C[5a](C[5a]N[5a]N)2(NHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NOO){1|N<3>}	C[5a](C[5a]N[5a]N)2(NHH){1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	126.9975	0.741	4	126.9975	0.549	4	127.5039	1.199	17	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NOO)	C[5a](C[5a]N[5a]N)2(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NOO){1|N<3>}	C[5a](C[5a]N[5a]N)2(NOO){1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	127.6267	0.594	3	127.6267	0.353	3	127.5039	1.199	17	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(NOO)	C[5a](C[5a]N[5a]N)2(NHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(NOO){1|N<3>}	C[5a](C[5a]N[5a]N)2(NHH){1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	129.2500	0.000	1	129.2500	0.000	1	127.5039	1.199	17	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NOO)	C[5a](C[5a]N[5a]N)2(NHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NOO){1|N<3>}	C[5a](C[5a]N[5a]N)2(NHH){1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	127.4410	0.670	2	127.4410	0.449	2	127.5039	1.199	17	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]O)(NOO)	C[5a](C[5a]N[5a]N)2(NOO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]O)(NOO){1|N<3>}	C[5a](C[5a]N[5a]N)2(NOO){1|O<1>}	N(C[5a]C[5a]N[5a])(O)2	128.9250	0.000	3	128.9250	0.000	3	127.5039	1.199	17	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[5])(NHH)	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[5])(NHH){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(C[5a]N[5a]N){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(H)2	128.3280	0.000	1	128.3280	0.000	1	128.3280	0.000	1	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]N)(NOO)	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]N)2	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]N)(NOO){1|C<3>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]N)2{2|C<3>,2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	129.2020	0.000	1	129.2020	0.000	1	129.2020	0.000	1	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	127.2060	0.000	1	127.2060	0.000	1	129.8317	3.880	7	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CN[5a]O)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CN[5a]O){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	133.0620	0.000	1	133.0620	0.000	1	129.8317	3.880	7	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	130.0910	0.000	1	129.3940	2.223	3	129.8317	3.880	7	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	127.6820	0.000	1	129.3940	2.223	3	129.8317	3.880	7	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|H<1>,2|N<2>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	130.4090	0.000	1	129.3940	2.223	3	129.8317	3.880	7	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]C)(NHH)	C[5a](C[5a]N[5a]N)2(COO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]C)(NHH){1|N<3>,1|O<1>,2|O<2>}	C[5a](C[5a]N[5a]N)2(COO){1|P<4>}	N(C[5a]C[5a]N[5a])(H)2	130.1860	0.824	2	130.1860	0.680	2	129.8317	3.880	7	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(NHH)	C[5a](C[5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(NHH){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(C[5a]N[5a]N){1|N<3>,4|C<3>}	N(C[5a]C[5a]N[5a])(H)2	129.9930	0.000	1	129.9930	0.000	1	129.9930	0.000	1	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NHH)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(NOO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NHH){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(NOO){1|C<4>,3|C<3>}	N(C[5a]C[5a]N[5a])(H)2	129.9140	0.000	1	129.9140	0.000	1	131.3039	0.468	7	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NHH)	C[5a](C[5a]N[5a]N)2(NOO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NHH){1|N<2>,2|N<3>}	C[5a](C[5a]N[5a]N)2(NOO){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	131.9950	0.000	1	131.4850	0.195	3	131.3039	0.468	7	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NHH)	C[5a](C[5a]N[5a]N)2(NOO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NHH){1|N<3>,2|N<2>}	C[5a](C[5a]N[5a]N)2(NOO){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	131.2300	0.000	2	131.4850	0.195	3	131.3039	0.468	7	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]N)(NHH)	C[5a](C[5a]N[5a]N)2(NOO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]N)(NHH){1|N<3>,2|N<2>}	C[5a](C[5a]N[5a]N)2(NOO){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	131.5860	0.272	3	131.5860	0.074	3	131.3039	0.468	7	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NOO)	C[5a](C[5a]N[5a]N)2(NHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NOO){1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]N)2(NHH){1|C<3>}	N(C[5a]C[5a]N[5a])(O)2	128.0920	0.000	1	128.0920	0.000	1	127.3580	0.277	4	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]N)(NOO)	C[5a](C[5a]N[5a]N)2(NHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]N)(NOO){1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]N)2(NHH){1|C<3>}	N(C[5a]C[5a]N[5a])(O)2	127.1133	0.237	3	127.1133	0.056	3	127.3580	0.277	4	127.3966	6.685	169	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NC[6a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NC[6a]H){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H){1|H<1>,1|N<2>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	124.3520	0.000	1	124.3520	0.000	1	124.3520	0.000	1	125.4248	5.387	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NC[6a]H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CNS)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NC[6a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CNS){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	125.3850	0.000	1	125.3850	0.000	1	125.3850	0.000	1	125.4248	5.387	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(NC[6a]H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[5]C[5]N[5])	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(NC[6a]H){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]){1|N<2>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	121.1475	0.206	2	122.4910	5.436	3	122.4910	5.436	3	125.4248	5.387	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(NC[6a]H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[5]C[5]N[5])	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(NC[6a]H){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]){1|H<1>,1|O<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	125.1780	0.000	1	122.4910	5.436	3	122.4910	5.436	3	125.4248	5.387	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NC[6a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]Ru)(C[5a]C[5a,6a]N)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NC[6a]H){1|Ru<6>,1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]Ru)(C[5a]C[5a,6a]N){1|N<2>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	123.9020	0.000	1	123.9020	0.000	1	123.9020	0.000	1	125.4248	5.387	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|H<1>,1|S<4>,4|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	125.2580	0.491	2	125.2580	0.241	2	125.2580	0.241	2	125.4248	5.387	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(COO)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(NCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(COO){1|C<2>,1|C<3>}	N(C[5a]C[5a]2)(CCO)(H)	123.0480	0.000	1	123.0480	0.000	1	123.6630	0.285	3	125.4248	5.387	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(NCH)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCO)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(NCH){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCO){1|H<1>,1|S<4>}	N(C[5a]C[5a]2)(CCO)(H)	124.0070	0.000	1	124.0070	0.000	1	123.6630	0.285	3	125.4248	5.387	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(COO)	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(COO){2|C<3>}	N(C[5a]C[5a]2)(CC[6a]O)(H)	123.9340	0.000	1	123.9340	0.000	1	123.6630	0.285	3	125.4248	5.387	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]N)(C[5a]C[5a]O)(NC[6a]H)	C[5a](C[5a]C[5a]N)(C[5a]C[5a]O)(NC[6a]H)	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]N)(C[5a]C[5a]O)(NC[6a]H){2|O<1>}	C[5a](C[5a]C[5a]N)(C[5a]C[5a]O)(NC[6a]H){2|O<1>}	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	125.0120	0.000	1	125.0120	0.000	1	125.0120	0.000	1	125.4248	5.387	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC[6a]H)	C[5a](C[5a]C[5a]N)(C[6a]N[6a]2)(N[5a]C[5a]H)	N(C[5a]C[5a]2)(C[6a]N[6a]2)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC[6a]H){2|H<1>,2|N<2>}	C[5a](C[5a]C[5a]N)(C[6a]N[6a]2)(N[5a]C[5a]H){2|C<3>,2|H<1>}	N(C[5a]C[5a]2)(C[6a]N[6a]2)(H)	121.9950	0.000	1	121.9950	0.000	1	121.9950	0.000	1	125.4248	5.387	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH){1|C<4>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	N(C[5a]C[5a]2)(CC[6a]O)(H)	127.8210	0.000	1	127.8210	0.000	1	127.8210	0.000	1	125.4248	5.387	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(NCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(COO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(NCH){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2){4|C<3>,4|H<1>}	N(C[5a]C[5a]N[5a])(COO)(H)	127.5115	0.692	2	127.5115	0.479	2	127.5115	0.479	2	125.4248	5.387	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NCH)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNO)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NCH){1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNO){1|H<1>}	N(C[5a]C[5a]N[5a])(CCO)(H)	128.1515	0.238	2	128.1515	0.057	2	128.1515	0.057	2	125.4248	5.387	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NC[5a]H)	C[5a](C[5a]N[5a]I)(C[5a]N[5a]N)(NOO)	N(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NC[5a]H){1|I<1>}	C[5a](C[5a]N[5a]I)(C[5a]N[5a]N)(NOO){1|C<4>}	N(C[5a]C[5a]N[5a])2(H)	127.1980	0.624	2	127.1980	0.389	2	127.1980	0.389	2	125.4248	5.387	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHN)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO)	N(C[5a]C[5a]N[5a])(NHH)(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHN){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO){1|C<4>}	N(C[5a]C[5a]N[5a])(NHH)(H)	127.8500	0.000	1	127.8500	0.000	1	128.0895	0.115	2	125.4248	5.387	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(NHN)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO)	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(NHN){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO){1|H<1>}	N(C[5a]C[5a]N[5a])(NOO)(H)	128.3290	0.000	1	128.3290	0.000	1	128.0895	0.115	2	125.4248	5.387	22	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NC[6a]C)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO)	N(C[5a]C[5a]2)(C[6a]C[6a]2)(CC[6a]C)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NC[6a]C){3|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO){1|C<3>}	N(C[5a]C[5a]2)(C[6a]C[6a]2)(CC[6a]C)	125.6850	0.000	1	125.6850	0.000	1	125.6850	0.000	1	125.6850	0.000	1	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:C-4:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NC[6a]C)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO)	N(C[5a]C[5a]2)(C[6a]C[6a]2)(CC[6a]HH)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NC[6a]C){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO){1|C<3>}	N(C[5a]C[5a]2)(C[6a]C[6a]2)(CC[6a]HH)	126.9500	0.000	1	126.9500	0.000	1	126.9500	0.000	1	129.6987	6.210	4	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:S-4:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NC[6a]S)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NC[6a]S){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)	128.3490	0.000	1	128.3490	0.000	1	128.3490	0.000	1	129.6987	6.210	4	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:S-4:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[6a]S)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[6a]S){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	131.0950	0.000	1	131.0950	0.000	1	131.0950	0.000	1	129.6987	6.210	4	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:4:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:C-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCN)	N(C[5a]C[5a]N[5a])(CC[6a]O)(CH3)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCC){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCN){1|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]O)(CH3)	132.4010	0.000	1	132.4010	0.000	1	132.4010	0.000	1	129.6987	6.210	4	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO)	N(C[5a]C[5a]2)(CCHH)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(NCH){1|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO){1|C<3>}	N(C[5a]C[5a]2)(CCHH)(H)	124.3565	0.305	2	124.3565	0.093	2	125.2858	1.362	4	127.8417	8.291	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO)	N(C[5a]C[5a]2)(CCHH)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH){3|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO){1|C<3>}	N(C[5a]C[5a]2)(CCHH)(H)	126.7340	0.000	1	126.7340	0.000	1	125.2858	1.362	4	127.8417	8.291	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO)	N(C[5a]C[5a]2)(CH3)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH){3|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO){1|C<3>}	N(C[5a]C[5a]2)(CH3)(H)	125.6960	0.000	1	125.6960	0.000	1	125.2858	1.362	4	127.8417	8.291	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(NCH)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(C[6a]C[6a]2)	N(C[5a]C[5a]2)(CC3)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	N(C[5a]C[5a]2)(CC3)(H)	126.5770	0.000	1	126.5770	0.000	1	126.8485	0.187	4	127.8417	8.291	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(NCH)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(C[6a]C[6a]2)	N(C[5a]C[5a]2)(CC3)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(NCH){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	N(C[5a]C[5a]2)(CC3)(H)	126.9390	0.481	3	126.9390	0.231	3	126.8485	0.187	4	127.8417	8.291	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(NHS)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(C[6a]C[6a]2)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(NHS){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	N(C[5a]C[5a]2)(SC[6a]OO)(H)	125.6680	0.000	1	125.6680	0.000	1	125.6680	0.000	1	127.8417	8.291	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(NCH)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]C)	N(C[5a]C[5a]2)(CC3)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]C){3|C<3>,3|H<1>}	N(C[5a]C[5a]2)(CC3)(H)	126.0690	0.000	1	126.0690	0.000	1	126.0690	0.000	1	127.8417	8.291	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCH)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]2)(CCHH)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCH){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]N){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(CCHH)(H)	125.7240	0.000	1	125.7240	0.000	1	125.7240	0.000	1	127.8417	8.291	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(NCH)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NCH)	N(C[5a]C[5a]2)(CC3)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(NCH){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NCH){1|H<1>,3|C<3>}	N(C[5a]C[5a]2)(CC3)(H)	124.9913	0.612	3	124.9913	0.375	3	124.6214	0.507	5	127.8417	8.291	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]Si)(C[5a]N[5a]N)(NCH)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NCH)	N(C[5a]C[5a]2)(CC3)(H)	C[5a](C[5a]C[5a]Si)(C[5a]N[5a]N)(NCH){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NCH){1|Si<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]2)(CC3)(H)	124.0665	0.501	2	124.0665	0.251	2	124.6214	0.507	5	127.8417	8.291	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(NCH)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(NCH){1|C<4>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]N)(C[6a]C[6a]2){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	N(C[5a]C[5a]N[5a])(CC3)(H)	126.9170	0.000	1	126.9170	0.000	1	126.9170	0.000	1	127.8417	8.291	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(NCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(NCH){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2){1|S<4>,3|H<1>,4|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	129.2870	0.495	2	129.2870	0.245	2	129.2870	0.245	2	127.8417	8.291	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	129.3580	0.000	1	129.3580	0.000	1	129.3580	0.000	1	127.8417	8.291	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C)(NHS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[5a]N[5a]N)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C)(NHS){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[5a]N[5a]N){1|C<4>,1|H<1>,6|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	130.1870	0.000	1	130.1870	0.000	1	130.1870	0.000	1	127.8417	8.291	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(NCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(NCH){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(CC3)(H)	129.7130	0.000	1	129.7130	0.000	1	130.1095	0.314	2	127.8417	8.291	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(NCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(NCH){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2){3|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(CC3)(H)	130.5060	0.000	1	130.5060	0.000	1	130.1095	0.314	2	127.8417	8.291	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO)	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO){1|C<3>}	N(C[5a]C[5a]N[5a])(CCHH)(H)	133.1730	0.000	1	133.1730	0.000	1	133.1730	0.000	1	127.8417	8.291	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6]-4:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NC[6]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO)	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NC[6]H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO){1|C<3>}	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)(H)	133.4600	0.000	1	133.4600	0.000	1	133.4600	0.000	1	127.8417	8.291	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NCH)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(NCH)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NCH){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(NCH){1|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(CC3)(H)	130.1817	1.887	3	130.1817	3.560	3	130.8518	2.632	5	127.8417	8.291	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NCH)	C[5a](C[5a]C[5a]Si)(C[5a]N[5a]N)(NCH)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NCH){1|Si<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]Si)(C[5a]N[5a]N)(NCH){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(CC3)(H)	131.8570	0.204	2	131.8570	0.041	2	130.8518	2.632	5	127.8417	8.291	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCC)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCC){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(CCO)	127.0490	0.000	1	127.0490	0.000	1	127.0490	0.000	1	125.6505	3.912	2	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCC)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CCH)	N(C[5a]C[5a]2)(CC[6a]HH)(CNO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(CC[6a]HH)(CNO)	124.2520	0.000	1	124.2520	0.000	1	124.2520	0.000	1	125.6505	3.912	2	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NCS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NCS){1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|H<1>,3|C<4>,4|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	129.6150	0.721	2	129.6150	0.520	2	129.6150	0.520	2	129.6913	0.278	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:4:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCC){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO){1|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	129.8440	0.000	1	129.8440	0.000	1	129.8440	0.000	1	129.6913	0.278	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(NOO)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(NOO){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]N)(CH3){1|B<4>,1|C<3>,2|C<4>}	N(C[5a]C[5a]2)(O)2	125.5650	0.000	1	125.5650	0.000	1	125.5650	0.000	1	126.8705	7.692	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(NOO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(CF3)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(NOO){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(CF3){4|C<3>}	N(C[5a]C[5a]2)(O)2	127.4610	0.000	1	127.4610	0.000	1	125.3030	9.314	2	126.8705	7.692	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(CC[6a]HH)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(NOO){3|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(CC[6a]HH){1|C<3>}	N(C[5a]C[5a]2)(O)2	123.1450	0.000	1	123.1450	0.000	1	125.3030	9.314	2	126.8705	7.692	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:Si-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]Si)(NHH)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(SiC3)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]Si)(NHH){1|C<2>,3|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(SiC3){2|C<3>}	N(C[5a]C[5a]2)(H)2	125.6360	0.000	1	125.6360	0.000	1	125.6360	0.000	1	126.8705	7.692	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(CC3)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NOO){1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(CC3){1|O<2>}	N(C[5a]C[5a]2)(O)2	129.8800	0.000	1	129.8800	0.000	1	127.0167	6.208	3	126.8705	7.692	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)2(NOO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<4>}	N(C[5a]C[5a]2)(O)2	125.3420	0.000	1	125.3420	0.000	1	127.0167	6.208	3	126.8705	7.692	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)2(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(CC[6]HH)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)2(NOO){1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(CC[6]HH){1|C<4>}	N(C[5a]C[5a]2)(O)2	125.8280	0.000	1	125.8280	0.000	1	127.0167	6.208	3	126.8705	7.692	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(NOO)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(NOO){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	N(C[5a]C[5a]2)(O)2	123.6750	0.000	1	123.6750	0.000	1	123.6750	0.000	1	126.8705	7.692	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NOO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(CCHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NOO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(CCHH){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	129.7985	1.124	2	129.7985	1.262	2	129.7985	1.262	2	126.8705	7.692	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:1:1:	N[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(NHH)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]N)(CH3)	N(C[5a]N[5a,6]C[5a])(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(NHH){1|C<4>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]N)(CH3){1|B<4>,1|C<3>}	N(C[5a]N[5a,6]C[5a])(H)2	124.7870	0.000	1	124.7870	0.000	1	124.7870	0.000	1	126.8705	7.692	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(NHH)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(SCOO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(NHH){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(SCOO){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	131.5300	0.000	1	131.5300	0.000	1	131.5300	0.000	1	126.8705	7.692	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(NC[6a]H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(NC[6a]H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]N)(CH3){1|B<4>,1|C<4>,2|C<3>}	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	127.8460	0.385	2	127.8460	0.148	2	127.8460	0.148	2	127.1798	3.091	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	N(C[5a]C[5a]2)(CCC)(H)	126.3287	1.841	3	126.3287	3.388	3	127.3596	2.721	22	127.1798	3.091	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	N(C[5a]C[5a]2)(CCO)(H)	128.1318	1.285	11	128.1318	1.650	11	127.3596	2.721	22	127.1798	3.091	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(CC[5]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	N(C[5a]C[5a]2)(CC[5]C)(H)	123.5370	0.000	1	123.5370	0.000	1	127.3596	2.721	22	127.1798	3.091	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(CC[6]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	N(C[5a]C[5a]2)(CC[6]H)(H)	125.1250	0.000	1	125.1250	0.000	1	127.3596	2.721	22	127.1798	3.091	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(CC[6a]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	N(C[5a]C[5a]2)(CC[6a]C)(H)	127.3910	0.000	1	127.3910	0.000	1	127.3596	2.721	22	127.1798	3.091	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	N(C[5a]C[5a]2)(CC[6a]H)(H)	125.7800	0.000	1	125.7800	0.000	1	127.3596	2.721	22	127.1798	3.091	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	N(C[5a]C[5a]2)(CC[6a]O)(H)	128.2095	0.600	2	128.2095	0.360	2	127.3596	2.721	22	127.1798	3.091	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(CHO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	N(C[5a]C[5a]2)(CHO)(H)	127.8090	0.000	1	127.8090	0.000	1	127.3596	2.721	22	127.1798	3.091	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(COO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	N(C[5a]C[5a]2)(COO)(H)	127.4150	0.000	1	127.4150	0.000	1	127.3596	2.721	22	127.1798	3.091	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC[6]H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(C[6]C[6]2)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC[6]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	N(C[5a]C[5a]2)(C[6]C[6]2)(H)	126.3370	0.000	1	126.3370	0.000	1	126.3370	0.000	1	127.1798	3.091	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(NC[6a]H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(NC[6a]H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	123.5575	0.320	2	123.5575	0.103	2	123.5575	0.103	2	127.1798	3.091	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(NHN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO)	N(C[5a]C[5a]N[5a])(NHS)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(NHN){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO){2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(NHS)(H)	128.1355	1.049	2	128.1355	1.100	2	128.1355	1.100	2	127.1798	3.091	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CC[6a]HS)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CC[6a]HS){1|C<3>}	N(C[5a]C[5a]N[5a])(CCO)(H)	128.0660	0.000	1	128.0660	0.000	1	128.0660	0.000	1	127.1798	3.091	30	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:Si-4:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]Si)(C[5a]N[5a]N)(NCH)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(SiC3)	N(C[5a]C[5a]2)(CC3)(H)	C[5a](C[5a]C[5a]Si)(C[5a]N[5a]N)(NCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(SiC3){1|C<3>,1|N<3>}	N(C[5a]C[5a]2)(CC3)(H)	127.2930	0.851	2	127.2930	0.725	2	127.2930	0.725	2	128.2641	4.148	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(CCHH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	N(C[5a]C[5a]2)(CCHH)(H)	127.9680	0.000	1	127.9680	0.000	1	127.9680	0.000	1	128.2641	4.148	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:S-4:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHS)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHS){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	N(C[5a]C[5a]2)(SC[6a]OO)(H)	127.1406	1.255	5	127.1406	1.575	5	127.1406	1.575	5	128.2641	4.148	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NHS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CC[6a]CH)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NHS){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CC[6a]CH){1|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	128.1460	0.000	1	128.1460	0.000	1	128.4145	0.144	2	128.2641	4.148	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NHS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NHS){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CH3){1|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	128.6830	0.000	1	128.6830	0.000	1	128.4145	0.144	2	128.2641	4.148	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NCH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CC[5a]CH)	N(C[5a]C[5a]N[5a])(CCHN)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NCH){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CC[5a]CH){1|C<4>,2|C<3>}	N(C[5a]C[5a]N[5a])(CCHN)(H)	132.0415	1.261	2	132.0415	1.590	2	132.0415	1.590	2	128.2641	4.148	12	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:4:3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCC)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CC[6a]HN)	N(C[5a]C[5a]2)(CC[6a]HH)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CC[6a]HN){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(CC[6a]HH)(CCO)	127.3400	0.000	1	127.3400	0.000	1	127.3400	0.000	1	127.3400	0.000	1	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:4:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCC)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(CHHN)	N(C[5a]C[5a]2)(CH3)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCC){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(CHHN){1|C<3>}	N(C[5a]C[5a]2)(CH3)2	122.7560	0.000	1	122.7560	0.000	1	122.7560	0.000	1	126.6183	12.377	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NCS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	127.4590	0.000	1	127.4590	0.000	1	128.5495	2.378	2	126.6183	12.377	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NCS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NCS){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH){2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	129.6400	0.000	1	129.6400	0.000	1	128.5495	2.378	2	126.6183	12.377	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:4:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5]-4:O[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]O[5a]C[5])(C[5a]N[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(C[5]C[5]2H)(O[5a]N[5a])	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]O[5a]C[5])(C[5a]N[5a]C)(NOO){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]N)(C[5]C[5]2H)(O[5a]N[5a]){1|C<3>,1|H<1>,1|N<3>,1|S<1>,2|C<4>}	N(C[5a]C[5a]2)(O)2	126.6090	0.000	1	126.4685	0.039	2	126.4685	0.039	2	126.4860	0.021	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:4:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5]-4:O[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]O[5a]C[5])(C[5a]N[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(C[5]C[5]2H)(O[5a]N[5a])	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]O[5a]C[5])(C[5a]N[5a]C)(NOO){1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]N)(C[5]C[5]2H)(O[5a]N[5a]){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	N(C[5a]C[5a]2)(O)2	126.3280	0.000	1	126.4685	0.039	2	126.4685	0.039	2	126.4860	0.021	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	3:4:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6]-4:O[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]O[5a]C[6])(C[5a]N[5a]C)(NOO)	C[5a](C[5a]C[5a]N)(C[6]C[6]2H)(O[5a]N[5a])	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]O[5a]C[6])(C[5a]N[5a]C)(NOO){1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]N)(C[6]C[6]2H)(O[5a]N[5a]){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	N(C[5a]C[5a]2)(O)2	126.5210	0.000	1	126.5210	0.000	1	126.5210	0.000	1	126.4860	0.021	3	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	4:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]O[5a]C[5])(C[5a]N[5a]C)(NOO)	C[5a](C[5]C[5,5]2H)(C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]O[5a]C[5])(C[5a]N[5a]C)(NOO){1|H<1>,2|C<4>}	C[5a](C[5]C[5,5]2H)(C[5a]C[5a]N)(O[5a]N[5a]){1|C<4>,1|N<3>,5|C<3>}	N(C[5a]C[5a]2)(O)2	127.1510	0.000	1	127.1510	0.000	1	126.2280	1.704	2	125.6771	4.442	7	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	4:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]O[5a]C[5])(C[5a]N[5a]C)(NOO)	C[5a](C[5]C[5,5]C[5]H)(C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]O[5a]C[5])(C[5a]N[5a]C)(NOO){1|H<1>,2|C<4>}	C[5a](C[5]C[5,5]C[5]H)(C[5a]C[5a]N)(O[5a]N[5a]){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	N(C[5a]C[5a]2)(O)2	125.3050	0.000	1	125.3050	0.000	1	126.2280	1.704	2	125.6771	4.442	7	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	4:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]N)(NOO)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]N)(S[5a]C[5a])	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]N)(NOO){1|Fe<10>,3|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]N)(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<4>}	N(C[5a]C[5a]2)(O)2	123.1485	2.478	2	123.1485	6.143	2	123.1485	6.143	2	125.6771	4.442	7	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	4:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]O[5a]C[6])(C[5a]N[5a]C)(NOO)	C[5a](C[6]C[5,6]C[6,6]H)(C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]O[5a]C[6])(C[5a]N[5a]C)(NOO){1|H<1>,2|C<4>}	C[5a](C[6]C[5,6]C[6,6]H)(C[5a]C[5a]N)(O[5a]N[5a]){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	N(C[5a]C[5a]2)(O)2	126.9957	0.314	3	126.9957	0.098	3	126.9957	0.098	3	125.6771	4.442	7	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	4:3:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C-4:C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	C[5a](CC[5a]C[6a]H)(C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|H<1>,2|C<3>}	C[5a](CC[5a]C[6a]H)(C[5a]N[5a]H)(C[5a]N[5a]N){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	129.6580	0.732	4	129.6580	0.536	4	129.6580	0.536	4	129.9186	0.741	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	4:3:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(NHH)	C[5a](C[5]C[5,6a]O[5]H)(C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(NHH){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5a](C[5]C[5,6a]O[5]H)(C[5a]N[5a]C)(C[5a]N[5a]N){4|C<3>}	N(C[5a]C[5a]N[5a])(H)2	130.9610	0.000	1	130.9610	0.000	1	130.9610	0.000	1	129.9186	0.741	5	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:3:	4:3:3:	3:4:4:	N[5a]-3:C[5a]-3:N-3:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(NCC)	C[5a](C[5]C[5]N[5]H)(C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(NCC){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5a](C[5]C[5]N[5]H)(C[5a]N[5a]C)(C[5a]N[5a]N){1|N<2>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	128.2560	0.000	1	128.2560	0.000	1	128.2560	0.000	1	128.2560	0.000	1	127.6400	8.323	1594	127.5643	8.612	1746
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a,5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a,5a]-3:C[5a]-3:N-3:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]N)(NCH)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]N)(N[5a]C[5a]C)	N(C[5a]C[5a,5a]C[5a])(CC3)(H)	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]N)(NCH){2|C<3>,2|C<4>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]N)(N[5a]C[5a]C){1|C<4>,1|H<1>,2|N<2>}	N(C[5a]C[5a,5a]C[5a])(CC3)(H)	130.1690	0.000	1	130.1690	0.000	1	130.1690	0.000	1	131.2885	2.507	2	131.2885	2.507	2	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a,5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a,5a]-3:C[5a]-3:N-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:H-1:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]N)(NC[6]H)	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[5a]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a,5a]C[5a])(C[6]C[6]2H)(H)	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]N)(NC[6]H){2|C<3>,2|C<4>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[5a]C[6])(C[5a]C[5a]N){1|H<1>,1|N<3>,2|N<2>,3|C<4>}	N(C[5a]C[5a,5a]C[5a])(C[6]C[6]2H)(H)	132.4080	0.000	1	132.4080	0.000	1	132.4080	0.000	1	131.2885	2.507	2	131.2885	2.507	2	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a,6]	N	3:3:3:	3:3:4:	3:4:1:	C[5a,6]-3:N[5,5a]-3:N-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C-4:H-1:	C[5a](C[5a,6]N[5a,6]C[6])(N[5,5a]C[5,5a]C[5])(NCH)	C[5a,6](N[5a,6]C[5,5a]C[6,6])(C[5a]N[5,5a]N)(C[6]C[6]HH)	N(C[5a]C[5a,6]N[5,5a])(CC3)(H)	C[5a](C[5a,6]N[5a,6]C[6])(N[5,5a]C[5,5a]C[5])(NCH){1|S<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5,5a]C[6,6])(C[5a]N[5,5a]N)(C[6]C[6]HH){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	N(C[5a]C[5a,6]N[5,5a])(CC3)(H)	128.2900	0.000	1	128.2900	0.000	1	128.2900	0.000	1	128.2900	0.000	1	128.2900	0.000	1	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a,6a,6a]	N	3:3:3:	4:3:3:	3:3:1:	C[5a,6a,6a]-3:C[5a,6a]-3:N-3:	B[3x6a]-4:N[5a,6a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a,6a]N[5a,6a,6a]B[3x6a])(C[5a,6a]C[5a,6a]C[6a])(NC[6a]H)	C[5a,6a,6a](B[3x6a]C[5a,6a,6a]N[5,6a,6a]C[6a])(N[5a,6a,6a]C[5a,6a]B[3x6a])(C[5a]C[5a,6a]N)	N(C[5a]C[5a,6a,6a]C[5a,6a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a,6a]N[5a,6a,6a]B[3x6a])(C[5a,6a]C[5a,6a]C[6a])(NC[6a]H){1|B<4>,1|H<1>,1|N<3>,4|C<3>}	C[5a,6a,6a](B[3x6a]C[5a,6a,6a]N[5,6a,6a]C[6a])(N[5a,6a,6a]C[5a,6a]B[3x6a])(C[5a]C[5a,6a]N){2|N<3>,7|C<3>}	N(C[5a]C[5a,6a,6a]C[5a,6a])(C[6a]C[6a]2)(H)	126.4950	0.000	1	126.4950	0.000	1	126.4950	0.000	1	126.4950	0.000	1	126.4950	0.000	1	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a,6a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Br<1>,1|H<1>,2|C<3>}	N(C[5a]C[5a,6a]N[5a])(H)2	127.6120	0.000	1	127.6120	0.000	1	127.6120	0.000	1	127.6120	0.000	1	126.5050	5.546	15	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NHH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,3|H<1>}	N(C[5a]C[5a,6a]C[5a])(H)2	127.0000	0.000	1	127.0000	0.000	1	124.5485	3.924	4	125.4690	7.180	5	126.5050	5.546	15	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]C)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|C<3>,1|C<4>,1|N<2>}	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]C){1|C<2>,1|C<3>,1|H<1>}	N(C[5a]C[5a,6a]C[5a])(H)2	125.1300	0.000	1	124.4020	1.060	2	124.5485	3.924	4	125.4690	7.180	5	126.5050	5.546	15	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]C)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]C){3|C<3>}	N(C[5a]C[5a,6a]C[5a])(H)2	123.6740	0.000	1	124.4020	1.060	2	124.5485	3.924	4	125.4690	7.180	5	126.5050	5.546	15	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]N)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|C<3>,1|N<2>,1|N<3>}	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]N){1|H<1>,2|C<3>}	N(C[5a]C[5a,6a]C[5a])(H)2	122.3900	0.000	1	122.3900	0.000	1	124.5485	3.924	4	125.4690	7.180	5	126.5050	5.546	15	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(NHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]N[6a]O)	N(C[5a]C[5a,6a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(NHH){1|N<3>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]N[6a]O){2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(H)2	129.1510	0.000	1	129.1510	0.000	1	129.1510	0.000	1	125.4690	7.180	5	126.5050	5.546	15	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a,6a]-3:C[5a,6a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a,6a]N[5a,6a,6a]B[3x6a])(C[5a,6a]C[5a,6a]C[6a])(NC[6a]H)	C[5a,6a](C[5a,6a]N[5a,6a,6a]C[6a])(C[5a]C[5a,6a,6a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a,6a]C[5a,6a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a,6a]N[5a,6a,6a]B[3x6a])(C[5a,6a]C[5a,6a]C[6a])(NC[6a]H){1|B<4>,1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a,6a]C[6a])(C[5a]C[5a,6a,6a]N)(C[6a]C[6a]H){1|C<3>,2|B<4>,2|H<1>}	N(C[5a]C[5a,6a,6a]C[5a,6a])(C[6a]C[6a]2)(H)	124.7860	0.000	1	124.7860	0.000	1	124.7860	0.000	1	124.7860	0.000	1	126.5050	5.546	15	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|Br<1>,1|H<1>,2|C<3>}	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCO)	125.6570	0.000	1	125.6570	0.000	1	125.6570	0.000	1	125.6570	0.000	1	126.5050	5.546	15	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NC[6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)	127.3190	0.000	1	127.3190	0.000	1	127.3190	0.000	1	127.3190	0.000	1	126.5050	5.546	15	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(NCH)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(CC3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(NCH){1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(CC3)(H)	123.4830	0.000	1	123.4830	0.000	1	123.4830	0.000	1	126.7650	4.293	5	126.5050	5.546	15	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(NHS)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(NHS){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,1|S<4>,3|H<1>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	128.5410	0.000	2	128.5410	0.000	2	127.5855	1.236	4	126.7650	4.293	5	126.5050	5.546	15	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHS)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHS){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	126.6300	0.236	2	126.6300	0.056	2	127.5855	1.236	4	126.7650	4.293	5	126.5050	5.546	15	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	131.0310	0.000	1	131.0310	0.000	1	131.0310	0.000	1	131.0310	0.000	1	126.5050	5.546	15	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:2:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC)	N(C[5a]C[5a]N[5a])(H)2	125.4030	0.000	1	125.4030	0.000	1	125.4030	0.000	1	125.4030	0.000	1	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:2:2:	3:4:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C-4:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N(C[5a]C[5a]N[5a])(CCHH)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N(C[5a]C[5a]N[5a])(CCHH)(NOO)	129.9930	0.000	1	129.9930	0.000	1	129.9930	0.000	1	129.9930	0.000	1	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(C[5a]C[5a]N[5a])(H)2	127.7440	0.555	3	127.7440	0.307	3	127.8775	0.276	4	127.0603	1.322	7	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNO)	N(C[5a]C[5a]N[5a])(H)2	128.2780	0.000	1	128.2780	0.000	1	127.8775	0.276	4	127.0603	1.322	7	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	N(C[5a]C[5a]N[5a])(H)2	125.9707	0.661	3	125.9707	0.436	3	125.9707	0.436	3	127.0603	1.322	7	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:2:3:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	N(C[5a]C[5a]N[5a])(CCHH)(H)	125.8700	0.000	1	125.8700	0.000	1	125.8700	0.000	1	125.8700	0.000	1	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH){2|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	N(C[5a]C[5a]N[5a])(H)2	130.7750	0.000	1	130.7750	0.000	1	130.7750	0.000	1	128.6215	9.275	2	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(NHH)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(I)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(NHH){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(I){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	126.4680	0.000	1	126.4680	0.000	1	126.4680	0.000	1	128.6215	9.275	2	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHS)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHS){1|C<4>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	130.2728	0.808	6	130.2728	0.654	6	130.2728	0.654	6	130.2728	0.654	6	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:4:4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:S-4:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NCS)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NCS){1|C<4>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	128.9430	0.000	1	128.9430	0.000	1	128.9430	0.000	1	132.4660	11.037	3	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:4:4:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NCS)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]N)(H)	N(C[5a]C[5a]O[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NCS){2|C<3>}	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]N)(H){3|C<3>}	N(C[5a]C[5a]O[5a])(SC[6a]OO)(CH3)	132.9130	0.000	1	132.9130	0.000	1	134.2275	3.456	2	132.4660	11.037	3	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:1:	3:4:4:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(NCS)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]N)(H)	N(C[5a]C[5a]O[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(NCS){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]N)(H){2|C<3>}	N(C[5a]C[5a]O[5a])(SC[6a]OO)(CH3)	135.5420	0.000	1	135.5420	0.000	1	134.2275	3.456	2	132.4660	11.037	3	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|O<1>,2|N<2>}	N(C[5a]C[5a]N[5a])(H)2	126.5570	0.000	1	126.5570	0.000	1	126.5570	0.000	1	127.2930	1.083	2	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(CN){1|C<4>,2|C<3>}	N(C[5a]C[5a]S[5a])(H)2	128.0290	0.000	1	128.0290	0.000	1	128.0290	0.000	1	127.2930	1.083	2	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CC)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CC){1|C<4>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	124.3840	0.000	1	124.3840	0.000	1	124.3840	0.000	1	127.1110	14.873	2	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHN)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHN){2|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	N(C[5a]C[5a]N[5a])(NOO)(H)	129.8380	0.000	1	129.8380	0.000	1	129.8380	0.000	1	127.1110	14.873	2	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:3:3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(NC[6a]2)	C[5a](C[5a]S[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(NC[6a]2){3|C<3>}	C[5a](C[5a]S[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	130.3720	0.000	1	130.3720	0.000	1	130.3720	0.000	1	130.3720	0.000	1	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:4:4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C-4:S-4:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(NCS)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(NCS){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	129.4070	0.000	1	129.4070	0.000	1	129.4070	0.000	1	130.9383	6.687	3	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:4:4:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NCS)	C[5a](C[5a]O[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NCS){3|C<3>}	C[5a](C[5a]O[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	133.9240	0.000	1	133.9240	0.000	1	133.9240	0.000	1	130.9383	6.687	3	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:2:	3:4:4:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(CCHH)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CN){1|C<3>}	N(C[5a]C[5a]S[5a])(CCHH)2	129.4840	0.000	1	129.4840	0.000	1	129.4840	0.000	1	130.9383	6.687	3	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<4>}	N(C[5a]C[5a]N[5a])(H)2	127.1510	0.000	1	127.1510	0.000	1	127.1510	0.000	1	129.6754	5.860	5	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NOO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NOO)	N(C[5a]C[5a]N[5a])(H)2	130.8970	0.000	1	130.8970	0.000	1	130.8970	0.000	1	129.6754	5.860	5	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:O[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NHH){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(C[6a]C[6a]2){1|H<1>,2|F<1>,4|C<3>}	N(C[5a]C[5a]O[5a])(H)2	133.2670	0.000	1	133.2670	0.000	1	133.2670	0.000	1	129.6754	5.860	5	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5,5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NHH)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]N)(CNO)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NHH){2|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]N)(CNO){2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(H)2	128.6990	0.000	1	128.6990	0.000	1	128.6990	0.000	1	129.6754	5.860	5	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|C<4>}	N(C[5a]C[5a]S[5a])(H)2	128.3630	0.000	1	128.3630	0.000	1	128.3630	0.000	1	129.6754	5.860	5	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	C[5a](C[5a]N[5a]N)2(CNO)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]N)2(CNO){1|H<1>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	126.7980	0.000	1	126.7980	0.000	1	126.7980	0.000	1	125.8144	0.185	31	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N){1|C<4>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	125.7816	0.396	30	125.7816	0.157	30	125.7816	0.157	30	125.8144	0.185	31	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:3:4:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:S-4:	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(NC[6a]S)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SCOO)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(NC[6a]S){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SCOO)	131.4375	0.220	2	131.4375	0.048	2	131.4375	0.048	2	131.4375	0.048	2	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:4:4:	C[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NCS)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NCS){4|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]N)(C[6a]C[6a]2){2|H<1>,5|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	125.0880	0.000	1	125.0880	0.000	1	125.0880	0.000	1	127.9333	16.589	3	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:4:4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NCS)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]C)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NCS){4|C<3>}	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	126.1130	0.000	1	126.1130	0.000	1	126.1130	0.000	1	127.9333	16.589	3	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:3:	3:4:4:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(NCC)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]O[5a])(CCHH)(CC3)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(NCC){4|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(C[6a]C[6a]2){2|H<1>,3|C<3>}	N(C[5a]C[5a]O[5a])(CCHH)(CC3)	132.5990	0.000	1	132.5990	0.000	1	132.5990	0.000	1	127.9333	16.589	3	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:4:	3:4:1:	C[5a]-3:O[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NHS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(CH3)	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NHS){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(CH3){1|H<1>,2|C<3>}	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	131.6570	0.000	1	131.6570	0.000	1	131.6570	0.000	1	132.7992	1.322	5	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:4:	3:4:1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NHS)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CH3)	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NHS){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CH3)	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	133.0847	1.104	4	133.0847	1.219	4	133.0847	1.219	4	132.7992	1.322	5	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:4:	3:4:4:	C[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(NCC)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(SC[6a]OO)	N(C[5a]C[5a]N[5a])(CH3)2	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(NCC){1|C<3>,1|N<2>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(SC[6a]OO){2|C<3>}	N(C[5a]C[5a]N[5a])(CH3)2	128.0840	0.000	1	128.0840	0.000	1	128.0840	0.000	1	128.7855	0.984	2	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:2:3:	3:3:4:	3:4:4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:C-4:C-4:	C[5a](C[5a]N[5a]S)(N[5a]C[5a])(NCC)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC[6a]OO)	N(C[5a]C[5a]N[5a])(CC[6a]HH)2	C[5a](C[5a]N[5a]S)(N[5a]C[5a])(NCC){2|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC[6a]OO){1|C<4>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)2	129.4870	0.000	1	129.4870	0.000	1	129.4870	0.000	1	128.7855	0.984	2	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:2:	3:3:2:	3:4:3:	C[5a]-3:N-3:S[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[3x6]-4:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(NC[3x6]C[6a])(S[5a]C[5a])	C[5a](C[5a]S[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]S[5a])(C[3x6]C[6,6]3)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(NC[3x6]C[6a])(S[5a]C[5a]){3|C<3>}	C[5a](C[5a]S[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N(C[5a]C[5a]S[5a])(C[3x6]C[6,6]3)(C[6a]C[6a]2)	127.4160	0.000	1	127.4160	0.000	1	127.4160	0.000	1	127.4160	0.000	1	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]H)(NHH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]H)(NHH){1|C<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|Cl<1>,1|C<3>}	N(C[5a]C[5a]2)(H)2	128.6840	0.000	1	128.6840	0.000	1	126.7135	7.766	2	126.7135	7.766	2	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]H)2(NHH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]H)2(NHH){1|C<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(H)2	124.7430	0.000	1	124.7430	0.000	1	126.7135	7.766	2	126.7135	7.766	2	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:1:	3:4:2:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-4:O-2:	C[5a](C[5a]N[5a]H)2(NCO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N(C[5a]C[5a]2)(CC3)(OH)	C[5a](C[5a]N[5a]H)2(NCO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N(C[5a]C[5a]2)(CC3)(OH)	127.1420	0.000	1	127.1420	0.000	1	127.1420	0.000	1	127.1420	0.000	1	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:1:	3:4:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-4:S-4:	C[5a](C[5a]N[5a]H)2(NCS)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N(C[5a]C[5a]2)(CC[6a]HH)(SC[6a]OO)	C[5a](C[5a]N[5a]H)2(NCS){1|C<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(CC[6a]HH)(SC[6a]OO)	126.6590	0.000	1	126.6590	0.000	1	126.6590	0.000	1	126.6590	0.000	1	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:2:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CN)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CN){1|C<3>,1|N<2>}	N(C[5a]C[5a,6a]C[5a])(H)2	123.7450	0.000	1	123.7450	0.000	1	123.7450	0.000	1	128.8645	52.419	2	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:2:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]N)(NHH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CN)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]N)(NHH){1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CN){1|H<1>,1|N<3>}	N(C[5a]C[5a]N[5a])(H)2	133.9840	0.000	1	133.9840	0.000	1	133.9840	0.000	1	128.8645	52.419	2	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:2:	3:4:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NCH)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(CC)	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NCH){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(CC){2|C<3>}	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	134.8610	0.000	1	134.8610	0.000	1	134.8610	0.000	1	134.8610	0.000	1	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	N(C[5a]C[5a,6a]C[5a])(H)2	125.1150	0.000	1	124.8765	0.114	2	124.8765	0.114	2	128.9430	9.587	9	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	N(C[5a]C[5a,6a]C[5a])(H)2	124.6380	0.000	1	124.8765	0.114	2	124.8765	0.114	2	128.9430	9.587	9	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)2(NHH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]N)2(NHH){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<4>,1|N<3>}	N(C[5a]C[5a]2)(H)2	129.3830	0.102	2	129.3830	0.010	2	129.3830	0.010	2	128.9430	9.587	9	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a]N)(S[5a]N[5a])(COO)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(NHH){2|C<3>}	C[5a](C[5a]C[5a]N)(S[5a]N[5a])(COO){1|C<3>}	N(C[5a]C[5a]2)(H)2	125.3760	0.000	1	125.3760	0.000	1	125.3760	0.000	1	128.9430	9.587	9	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NHH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CNO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NHH){1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CNO){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(H)2	131.8450	0.570	3	131.8450	0.325	3	131.8450	0.325	3	128.9430	9.587	9	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(NHH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(COO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(NHH){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(COO){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(H)2	131.0570	0.000	1	131.0570	0.000	1	131.0570	0.000	1	128.9430	9.587	9	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NC[6a]H)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(CCO)	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]N[6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NC[6a]H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(CCO){2|C<3>}	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]N[6a])(H)	132.3540	0.000	1	132.3540	0.000	1	132.3540	0.000	1	132.3540	0.000	1	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCO)	126.3430	0.000	1	126.3430	0.000	1	126.3430	0.000	1	126.3430	0.000	1	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHS)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CC[6a]O)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHS){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CC[6a]O){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(SC[6a]OO)(H)	129.4930	0.000	1	129.4930	0.000	1	129.4930	0.000	1	129.2361	35.973	8	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(NHS)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CSiC)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(NHS){2|C<3>}	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CSiC){1|C<3>}	N(C[5a]C[5a]2)(SC[6a]OO)(H)	127.0660	0.000	1	127.0660	0.000	1	127.0660	0.000	1	129.2361	35.973	8	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS){1|C<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(SC[6a]OO)(H)	121.3540	0.000	1	120.9960	0.256	2	120.9960	0.256	2	129.2361	35.973	8	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS){1|H<1>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){2|H<1>}	N(C[5a]C[5a]2)(SC[6a]OO)(H)	120.6380	0.000	1	120.9960	0.256	2	120.9960	0.256	2	129.2361	35.973	8	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:4:1:	N[5a,5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(NCH)	C[5a](C[5a]N[5a,5a]N)(N[5a]C[5a,5a])(C[6a]C[6a]2)	N(C[5a]N[5a,5a]C[5a])(CC3)(H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(NCH){1|N<3>,4|C<3>}	C[5a](C[5a]N[5a,5a]N)(N[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	N(C[5a]N[5a,5a]C[5a])(CC3)(H)	130.0600	0.000	1	130.0600	0.000	1	130.0600	0.000	1	129.2361	35.973	8	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:4:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|C<4>,4|C<3>}	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	134.1820	0.000	1	135.7425	4.870	2	135.0927	3.702	3	129.2361	35.973	8	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:4:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	137.3030	0.000	1	135.7425	4.870	2	135.0927	3.702	3	129.2361	35.973	8	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:3:	3:4:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]N[5a,6a]C[5a])(CCHH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|Br<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]N[5a,6a]C[5a])(CCHH)(H)	133.7930	0.000	1	133.7930	0.000	1	135.0927	3.702	3	129.2361	35.973	8	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NHH)	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NHH)	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3){1|C<4>}	N(C[5a]C[5a]2)(H)2	126.6630	0.000	1	126.6630	0.000	1	126.6630	0.000	1	126.9910	0.215	2	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NHH)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]HH)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NHH)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]HH){1|C<4>}	N(C[5a]C[5a]2)(H)2	127.3190	0.000	1	127.3190	0.000	1	127.3190	0.000	1	126.9910	0.215	2	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:S-4:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHS)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]CH)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHS){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]CH){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	125.4060	0.000	1	125.4060	0.000	1	125.5740	0.056	2	125.5740	0.056	2	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:S-4:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHS)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]C[5]H)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHS){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]C[5]H){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	125.7420	0.000	1	125.7420	0.000	1	125.5740	0.056	2	125.5740	0.056	2	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:2:4:	3:4:3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:S-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]CH)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]CH){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	121.2410	0.000	1	121.2410	0.000	1	121.2410	0.000	1	121.2410	0.000	1	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]H)(NHH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(Cl)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]H)(NHH){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(Cl){1|H<1>,2|C<3>}	N(C[5a]C[5a]2)(H)2	127.3640	0.000	1	127.3640	0.000	1	127.3640	0.000	1	130.2176	10.244	13	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]H)2(NHH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(H)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]H)2(NHH){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(H){1|C<3>,1|H<1>,1|N<2>}	N(C[5a]C[5a]2)(H)2	130.4890	0.000	1	130.4890	0.000	1	130.4890	0.000	1	130.2176	10.244	13	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N(C[5a]C[5a]2)(H)2	120.6260	0.000	1	120.6260	0.000	1	120.6260	0.000	1	130.2176	10.244	13	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	131.5395	0.371	2	131.5395	0.138	2	131.5697	0.180	4	130.2176	10.244	13	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH){1|H<1>,1|O<1>}	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H){1|H<1>,1|S<4>}	N(C[5a]C[5a]N[5a])(H)2	131.6000	0.631	2	131.6000	0.398	2	131.5697	0.180	4	130.2176	10.244	13	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){3|C<3>}	N(C[5a]C[5a]N[5a])(H)2	133.5430	0.000	1	133.5430	0.000	1	131.3452	1.447	6	130.2176	10.244	13	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){1|C<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	131.3170	0.000	1	130.9056	0.359	5	131.3452	1.447	6	130.2176	10.244	13	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	130.0920	0.000	1	130.9056	0.359	5	131.3452	1.447	6	130.2176	10.244	13	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	131.0397	0.525	3	130.9056	0.359	5	131.3452	1.447	6	130.2176	10.244	13	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(NC[6a]H)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H)	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(NC[6a]H){1|H<1>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H){1|P<3>}	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	123.2020	0.000	1	123.2020	0.000	1	123.2020	0.000	1	122.1985	2.014	2	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N(C[5a]C[5a]2)(CNS)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N(C[5a]C[5a]2)(CNS)(H)	121.1950	0.000	1	121.1950	0.000	1	121.1950	0.000	1	122.1985	2.014	2	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC[6a]S)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC[6a]S){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>,1|C<4>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	130.9590	0.000	1	130.9590	0.000	1	130.9590	0.000	1	130.9590	0.000	1	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS){1|H<1>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H){1|C<3>}	N(C[5a]C[5a]2)(SC[6a]OO)(H)	126.3260	0.000	1	126.3260	0.000	1	126.1050	0.098	2	129.5810	7.329	6	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(H)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(H){1|S<2>,2|C<3>}	N(C[5a]C[5a]2)(SC[6a]OO)(H)	125.8840	0.000	1	125.8840	0.000	1	126.1050	0.098	2	129.5810	7.329	6	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	131.3190	0.316	4	131.3190	0.100	4	131.3190	0.100	4	129.5810	7.329	6	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:2:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-2:	C[5a](C[5a]N[5a]H)2(NCO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H)	N(C[5a]C[5a]2)(CC3)(OH)	C[5a](C[5a]N[5a]H)2(NCO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H){1|H<1>}	N(C[5a]C[5a]2)(CC3)(OH)	128.5390	0.000	1	128.5390	0.000	1	128.5390	0.000	1	128.5390	0.000	1	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(NCC)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H)	N(C[5a]C[5a]2)(CC[6a]HH)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(NCC){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H){1|C<3>}	N(C[5a]C[5a]2)(CC[6a]HH)2	124.5720	0.000	1	124.5720	0.000	1	124.5720	0.000	1	129.8566	5.417	11	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:S-4:	C[5a](C[5a]N[5a]H)2(NCS)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(H)	N(C[5a]C[5a]2)(CC[6a]HH)(SC[6a]OO)	C[5a](C[5a]N[5a]H)2(NCS){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(H){1|H<1>,2|C<3>}	N(C[5a]C[5a]2)(CC[6a]HH)(SC[6a]OO)	128.2430	0.000	1	128.2430	0.000	1	128.2430	0.000	1	129.8566	5.417	11	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-4:C-4:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCC)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N(C[5a]C[5a]2)(CCHH)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCC){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N(C[5a]C[5a]2)(CCHH)2	127.7130	0.000	1	127.7130	0.000	1	127.7130	0.000	1	129.8566	5.417	11	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|C<3>,1|C<4>,2|N<2>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	130.3445	1.805	2	130.1243	1.775	3	130.1243	1.775	3	129.8566	5.417	11	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	129.6840	0.000	1	130.1243	1.775	3	130.1243	1.775	3	129.8566	5.417	11	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:S-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SCOO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SCOO)	130.6030	0.000	1	130.6030	0.000	1	130.6030	0.000	1	129.8566	5.417	11	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:S-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC[6]S)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC[6]S){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)(SC[6a]OO)	131.2270	0.000	1	131.2270	0.000	1	131.2270	0.000	1	129.8566	5.417	11	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	131.5600	0.000	1	131.5600	0.000	1	131.5600	0.000	1	129.8566	5.417	11	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:4:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5a]HH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCC){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5a]HH)	132.0660	0.430	2	132.0660	0.185	2	132.0660	0.185	2	129.8566	5.417	11	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(NHH)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]S[5a])	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(NHH){2|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]S[5a]){2|H<1>,3|C<3>}	N(C[5a]C[5a]2)(H)2	124.9090	0.000	1	124.9090	0.000	1	124.9090	0.000	1	128.7957	7.788	4	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(NHH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(SC[6a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(NHH){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(SC[6a]){1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(H)2	130.3370	0.000	1	130.3370	0.000	1	130.3370	0.000	1	128.7957	7.788	4	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(NHH)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]N)(CN)	N(C[5a]N[5a,6]C[5a])(H)2	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(NHH){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]N)(CN){1|C<4>,3|C<3>}	N(C[5a]N[5a,6]C[5a])(H)2	128.7170	0.000	1	128.7170	0.000	1	128.7170	0.000	1	128.7957	7.788	4	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	131.2200	0.000	1	131.2200	0.000	1	131.2200	0.000	1	128.7957	7.788	4	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:P-3:S[5a]-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(NC[6a]H)	C[5a](C[5a]C[5a]N)(PC[5a]C[6a])(S[5a]C[5a])	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(NC[6a]H){1|H<1>}	C[5a](C[5a]C[5a]N)(PC[5a]C[6a])(S[5a]C[5a]){2|H<1>}	N(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	123.9930	0.000	1	123.9930	0.000	1	123.9930	0.000	1	123.9930	0.000	1	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:1:	C[5a,5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C-4:H-1:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]N)(NCH)	C[5a](C[5a]C[5a,5a]N)(N[5a]C[5a,5a]C)(NC)	N(C[5a]C[5a,5a]C[5a])(CC3)(H)	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]N)(NCH){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,5a]N)(N[5a]C[5a,5a]C)(NC){1|C<3>,1|N<3>}	N(C[5a]C[5a,5a]C[5a])(CC3)(H)	123.3630	0.000	1	123.3630	0.000	1	123.3630	0.000	1	128.0468	21.498	12	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:1:	C[5a,5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[6]-4:H-1:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]N)(NC[6]H)	C[5a](N[5a]C[5a,5a]C[6])(C[5a]C[5a,5a]N)(NC[6])	N(C[5a]C[5a,5a]C[5a])(C[6]C[6]2H)(H)	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]N)(NC[6]H){2|C<3>,2|C<4>}	C[5a](N[5a]C[5a,5a]C[6])(C[5a]C[5a,5a]N)(NC[6]){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N(C[5a]C[5a,5a]C[5a])(C[6]C[6]2H)(H)	120.4960	0.000	1	120.4960	0.000	1	120.4960	0.000	1	128.0468	21.498	12	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(NCH)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,6a]N)(S[5a]C[5a,6a])	N(C[5a]C[5a,6a]C[5a])(CC3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(NCH){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,6a]N)(S[5a]C[5a,6a]){1|N<3>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(CC3)(H)	124.4680	0.000	1	124.4680	0.000	1	124.4680	0.000	1	128.0468	21.498	12	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(NHS)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]O[5a])	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(NHS){2|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]O[5a]){2|H<1>,3|C<3>}	N(C[5a]C[5a]2)(SC[6a]OO)(H)	127.4600	0.000	1	127.4600	0.000	1	127.4600	0.000	1	128.0468	21.498	12	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	N(C[5a]C[5a]2)(CCHH)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH){3|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	N(C[5a]C[5a]2)(CCHH)(H)	126.8090	0.000	1	126.8090	0.000	1	126.8415	0.415	4	128.0468	21.498	12	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	N(C[5a]C[5a]2)(CC[6a]HH)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH){3|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	N(C[5a]C[5a]2)(CC[6a]HH)(H)	126.0890	0.000	1	126.0890	0.000	1	126.8415	0.415	4	128.0468	21.498	12	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	N(C[5a]C[5a]2)(CH3)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH){3|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	N(C[5a]C[5a]2)(CH3)(H)	127.2340	0.607	2	127.2340	0.368	2	126.8415	0.415	4	128.0468	21.498	12	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NHS)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]N[5a])	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NHS){2|C<3>}	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]){1|S<4>,2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	134.1780	0.000	1	134.1780	0.000	1	134.1780	0.000	1	128.0468	21.498	12	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[6]-4:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6]H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]N)(N[5a]C[5a,6a])	N(C[5a]N[5a,6a]C[5a])(C[6]C[6]2H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6]H){1|H<1>,4|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]N)(N[5a]C[5a,6a]){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	N(C[5a]N[5a,6a]C[5a])(C[6]C[6]2H)(H)	137.0590	0.000	1	137.0590	0.000	1	137.0590	0.000	1	128.0468	21.498	12	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NCH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NC)	N(C[5a]C[5a]N[5a])(CC[6a]CH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NCH){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NC){1|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]CH)(H)	131.0855	0.190	2	131.0855	0.036	2	131.0855	0.036	2	128.0468	21.498	12	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:3:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:S-4:C-3:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(NCS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a])	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	125.8050	0.000	1	125.8050	0.000	1	125.8050	0.000	1	125.8050	0.000	1	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(NCC)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(S[5a]C[5a])	N(C[5a]C[5a]2)(CC[6a]HH)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(NCC){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(S[5a]C[5a]){1|B<3>,2|C<3>,2|H<1>}	N(C[5a]C[5a]2)(CC[6a]HH)2	123.2270	0.000	1	123.2270	0.000	1	123.2270	0.000	1	128.1005	11.039	4	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCC)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	N(C[5a]C[5a]2)(CC[6a]CH)(CCCH)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCC){3|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	N(C[5a]C[5a]2)(CC[6a]CH)(CCCH)	129.3215	0.687	2	129.3215	0.471	2	129.3215	0.471	2	128.1005	11.039	4	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NCC)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(CN)	N(C[5a]C[5a]N[5a])(CH3)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NCC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(CN){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(CH3)2	130.5320	0.000	1	130.5320	0.000	1	130.5320	0.000	1	128.1005	11.039	4	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NHH)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CC[6a]O)	N(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NHH){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CC[6a]O){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(H)2	125.8030	0.000	1	125.8030	0.000	1	125.8030	0.000	1	129.4744	2.046	9	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)2(NHH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NOO)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]N)2(NHH){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NOO){1|N<3>}	N(C[5a]C[5a]2)(H)2	129.3735	0.254	2	129.3735	0.064	2	129.3735	0.064	2	129.4744	2.046	9	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(NHH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(NHH){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]2){2|H<1>,5|C<3>}	N(C[5a]C[5a]N[5a])(H)2	129.8390	0.212	2	129.8390	0.045	2	129.9767	0.079	3	129.4744	2.046	9	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(NHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(NHH){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(H)2	130.2520	0.000	1	130.2520	0.000	1	129.9767	0.079	3	129.4744	2.046	9	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	130.2580	0.000	1	130.2580	0.000	1	130.2580	0.000	1	129.4744	2.046	9	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N[5]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N[5])(NHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(N[5]C[5]2)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N[5])(NHH){2|C<4>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(N[5]C[5]2){1|C<4>,1|H<1>,1|O<1>,1|S<2>,2|C<3>}	N(C[5a]C[5a]N[5a])(H)2	130.2660	0.143	2	130.2660	0.020	2	130.2660	0.020	2	129.4744	2.046	9	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[6a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NC[6a]C)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)	125.3030	0.000	1	125.3030	0.000	1	125.3030	0.000	1	125.3030	0.000	1	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO)	N(C[5a]C[5a]2)(CCHH)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH){3|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO){1|C<3>}	N(C[5a]C[5a]2)(CCHH)(H)	126.9640	0.000	1	126.9640	0.000	1	126.7608	0.523	4	128.0146	5.426	16	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO)	N(C[5a]C[5a]2)(CC[6a]HH)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH){3|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO){1|C<3>}	N(C[5a]C[5a]2)(CC[6a]HH)(H)	127.6010	0.000	1	127.6010	0.000	1	126.7608	0.523	4	128.0146	5.426	16	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO)	N(C[5a]C[5a]2)(CH3)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH){3|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO){1|C<3>}	N(C[5a]C[5a]2)(CH3)(H)	126.2390	0.526	2	126.2390	0.277	2	126.7608	0.523	4	128.0146	5.426	16	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHS)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]H)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHS){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]H){2|H<1>,3|C<3>}	N(C[5a]C[5a]2)(SC[6a]OO)(H)	124.3050	0.000	1	124.3050	0.000	1	124.3050	0.000	1	128.0146	5.426	16	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHS)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHS){1|C<2>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2){1|C<2>,1|C<4>,2|H<1>,4|C<3>}	N(C[5a]C[5a]2)(SC[6a]OO)(H)	122.9140	0.000	1	122.9140	0.000	1	122.9140	0.000	1	128.0146	5.426	16	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NHS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]N[5a]N)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NHS){1|S<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]N[5a]N){1|C<4>,2|H<1>,4|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	130.2580	0.000	1	130.2580	0.000	1	130.2580	0.000	1	128.0146	5.426	16	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	129.7930	0.000	1	129.1393	1.642	3	129.6672	2.209	4	128.0146	5.426	16	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	127.6630	0.000	1	129.1393	1.642	3	129.6672	2.209	4	128.0146	5.426	16	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	129.9620	0.000	1	129.1393	1.642	3	129.6672	2.209	4	128.0146	5.426	16	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(NHS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(NHS){1|N<2>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2){3|H<1>,5|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	131.2510	0.000	1	131.2510	0.000	1	129.6672	2.209	4	128.0146	5.426	16	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NC[6a]C)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NC[6a]C){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	128.9440	0.000	1	128.9440	0.000	1	128.9440	0.000	1	128.0146	5.426	16	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(NCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(NCH){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2){3|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(CC3)(H)	131.1200	0.000	1	131.1200	0.000	1	131.1200	0.000	1	128.0146	5.426	16	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[5])(NCH)	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]C[5a]N[5a])(CH3)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[5])(NCH){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(C[5a]N[5a]N){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(CH3)(H)	128.3270	0.428	3	128.3270	0.183	3	128.3270	0.183	3	128.0146	5.426	16	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCC)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO)	N(C[5a]C[5a]2)(CC[6a]CH)(CCCH)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCC){3|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO){1|C<3>}	N(C[5a]C[5a]2)(CC[6a]CH)(CCCH)	124.7775	0.367	2	124.7775	0.135	2	124.7775	0.135	2	126.5146	15.541	7	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C-4:C-4:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]N)(NCC)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]N)(NCC)	N(C[5a]C[5a]2)(CH3)2	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]N)(NCC){1|Fe<10>,3|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]N)(NCC){1|Fe<10>,3|C<4>}	N(C[5a]C[5a]2)(CH3)2	119.4530	0.000	1	119.4530	0.000	1	119.4530	0.000	1	126.5146	15.541	7	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NCS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NCS){1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|H<1>,3|C<4>,4|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	127.6100	0.000	1	127.6100	0.000	1	127.6100	0.000	1	126.5146	15.541	7	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(NCS)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6]C[6]2)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(NCS){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6]C[6]2){3|C<4>,4|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	131.3540	0.000	1	131.3540	0.000	1	131.3540	0.000	1	126.5146	15.541	7	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NCS)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NCS){4|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2){3|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	129.8160	0.000	1	129.8160	0.000	1	129.8160	0.000	1	126.5146	15.541	7	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:4:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCH)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCC){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCH){1|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	127.8140	0.000	1	127.8140	0.000	1	127.8140	0.000	1	126.5146	15.541	7	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	N(C[5a]C[5a]2)(H)2	131.0220	0.000	1	131.0220	0.000	1	131.0220	0.000	1	130.7085	0.197	2	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CN[5a]HH)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CN[5a]HH){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	130.3950	0.000	1	130.3950	0.000	1	130.3950	0.000	1	130.7085	0.197	2	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(CNS)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	N(C[5a]C[5a]2)(CNS)(H)	129.1560	0.000	1	129.1560	0.000	1	129.1560	0.000	1	129.1560	0.000	1	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:S-4:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(NHS)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(SC[6a]OO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(NHS){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(SC[6a]OO){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	124.4550	0.000	2	124.4550	0.000	2	124.4550	0.000	2	124.4550	0.000	2	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	3:3:4:	3:4:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:C-4:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCC)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(CCHH)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	N(C[5a]C[5a]2)(CCHH)2	124.0830	0.000	1	124.0830	0.000	1	124.0830	0.000	1	124.0830	0.000	1	128.2663	10.470	205	128.1675	10.232	224
727	727	956	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:3:	4:3:2:	3:4:4:	C[5a]-3:C[5a]-3:N-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:C-4:C-4:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]N)(NCC)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]N)(S[5a]C[5a])	N(C[5a]C[5a]2)(CH3)2	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]N)(NCC){1|Fe<10>,3|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]N)(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<4>}	N(C[5a]C[5a]2)(CH3)2	127.5280	0.000	1	127.5280	0.000	1	127.5280	0.000	1	127.5280	0.000	1	128.2663	10.470	205	128.1675	10.232	224